(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C95H95Cl3F5N25O16 — CID 157348620

About (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157348620) has the molecular formula C95H95Cl3F5N25O16 and a molecular weight of 2044.31 g/mol. Its IUPAC name is (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 157348620
• Molecular Formula: C95H95Cl3F5N25O16
• Molecular Weight: 2044.31 g/mol
• Exact Mass: 2041.64
• IUPAC Name: (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: Cn1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC[C@@H](O)CO)c2)cn1.Cn1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC[C@H](O)CO)c2)cn1.N#Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H](O)CO)c1)[C@H]1CCN2C1.O=C(Nc1ccnc(OC[C@@H](O)CO)c1)N1c2nc(-c3cccc(C(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
• InChI: InChI=1S/C26H23F3N6O4.C25H24ClF2N5O4.2C22H24ClN7O4/c27-26(28,29)17-3-1-2-15(8-17)23-16(11-30)9-21-24(33-23)35(19-5-7-34(21)12-19)25(38)32-18-4-6-31-22(10-18)39-14-20(37)13-36;26-19-10-20-24(31-22(19)14-2-1-3-15(8-14)23(27)28)33(17-5-7-32(20)11-17)25(36)30-16-4-6-29-21(9-16)37-13-18(35)12-34;2*1-28-9-13(8-25-28)20-17(23)7-18-21(27-20)30(15-3-5-29(18)10-15)22(33)26-14-2-4-24-19(6-14)34-12-16(32)11-31/h1-4,6,8-10,19-20,36-37H,5,7,12-14H2,(H,31,32,38);1-4,6,8-10,17-18,23,34-35H,5,7,11-13H2,(H,29,30,36);2*2,4,6-9,15-16,31-32H,3,5,10-12H2,1H3,(H,24,26,33)/t19-,20-;17-,18-;15-,16+;15-,16-/m0000/s1
• InChIKey: BHGQCRJXPRAKBP-CQPYWUHMSA-N
• XLogP: 11.28
• TPSA: 503.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.31
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157348620) is (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cn1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC[C@@H](O)CO)c2)cn1.Cn1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC[C@H](O)CO)c2)cn1.N#Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H](O)CO)c1)[C@H]1CCN2C1.O=C(Nc1ccnc(OC[C@@H](O)CO)c1)N1c2nc(-c3cccc(C(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is BHGQCRJXPRAKBP-CQPYWUHMSA-N. The full InChI is InChI=1S/C26H23F3N6O4.C25H24ClF2N5O4.2C22H24ClN7O4/c27-26(28,29)17-3-1-2-15(8-17)23-16(11-30)9-21-24(33-23)35(19-5-7-34(21)12-19)25(38)32-18-4-6-31-22(10-18)39-14-20(37)13-36;26-19-10-20-24(31-22(19)14-2-1-3-15(8-14)23(27)28)33(17-5-7-32(20)11-17)25(36)30-16-4-6-29-21(9-16)37-13-18(35)12-34;2*1-28-9-13(8-25-28)20-17(23)7-18-21(27-20)30(15-3-5-29(18)10-15)22(33)26-14-2-4-24-19(6-14)34-12-16(32)11-31/h1-4,6,8-10,19-20,36-37H,5,7,12-14H2,(H,31,32,38);1-4,6,8-10,17-18,23,34-35H,5,7,11-13H2,(H,29,30,36);2*2,4,6-9,15-16,31-32H,3,5,10-12H2,1H3,(H,24,26,33)/t19-,20-;17-,18-;15-,16+;15-,16-/m0000/s1.

What are the key properties of (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 2044.31 g/mol, XLogP of 11.28, 25 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-cyano-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157348620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).