4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C25H23ClF3N5O4 — CID 145083738

About 4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 145083738) has the molecular formula C25H23ClF3N5O4 and a molecular weight of 549.94 g/mol. Its IUPAC name is 4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 145083738
• Molecular Formula: C25H23ClF3N5O4
• Molecular Weight: 549.94 g/mol
• Exact Mass: 549.14
• IUPAC Name: 4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1cncc(OC[C@@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2
• InChI: InChI=1S/C25H23ClF3N5O4/c26-20-8-21-23(32-22(20)14-2-1-3-15(6-14)25(27,28)29)34(17-4-5-33(21)11-17)24(37)31-16-7-19(10-30-9-16)38-13-18(36)12-35/h1-3,6-10,17-18,35-36H,4-5,11-13H2,(H,31,37)/t17?,18-/m0/s1
• InChIKey: MIBNNSSKRIJUAP-ZVAWYAOSSA-N
• XLogP: 4.18
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.94
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 145083738) is 4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

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

The canonical SMILES for 4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1cncc(OC[C@@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2.

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

The InChIKey is MIBNNSSKRIJUAP-ZVAWYAOSSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4/c26-20-8-21-23(32-22(20)14-2-1-3-15(6-14)25(27,28)29)34(17-4-5-33(21)11-17)24(37)31-16-7-19(10-30-9-16)38-13-18(36)12-35/h1-3,6-10,17-18,35-36H,4-5,11-13H2,(H,31,37)/t17?,18-/m0/s1.

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

4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 549.94 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 145083738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).