(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C48H55F6N13O10 — CID 145084234

IUPAC(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@@]1(NCC[C@@H](NC(=O)c3ccc4c(n3)N(C(=O)Nc3cc(OC[C@H]5COC(C)(C)O5)ccn3)[C@H]3CCN4C3)C(F)(F)F)CCN2C1)C(F)(F)F
InChIInChI=1S/C48H55F6N13O10/c1-26(47(49,50)51)58-41(70)32-5-7-35-40(60-32)67(44(73)63-38-18-29(8-13-56-38)74-22-28(69)21-68)46(12-17-65(35)25-46)57-15-10-36(48(52,53)54)61-42(71)33-4-6-34-39(59-33)66(27-11-16-64(34)20-27)43(72)62-37-19-30(9-14-55-37)75-23-31-24-76-45(2,3)77-31/h4-9,13-14,18-19,26-28,31,36,57,68-69H,10-12,15-17,20-25H2,1-3H3,(H,58,70)(H,61,71)(H,55,62,72)(H,56,63,73)/t26-,27+,28-,31+,36-,46+/m1/s1
InChIKeyOGEJQSMGRFQPQD-VTYOKBHFSA-N
MW1088.04 g/mol
LogP4.14
Rot. Bonds17

About (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 145084234) has the molecular formula C48H55F6N13O10 and a molecular weight of 1088.04 g/mol. Its IUPAC name is (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID145084234
Molecular FormulaC48H55F6N13O10
Molecular Weight1088.04 g/mol
Exact Mass1087.41
IUPAC Name(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@@]1(NCC[C@@H](NC(=O)c3ccc4c(n3)N(C(=O)Nc3cc(OC[C@H]5COC(C)(C)O5)ccn3)[C@H]3CCN4C3)C(F)(F)F)CCN2C1)C(F)(F)F
InChIInChI=1S/C48H55F6N13O10/c1-26(47(49,50)51)58-41(70)32-5-7-35-40(60-32)67(44(73)63-38-18-29(8-13-56-38)74-22-28(69)21-68)46(12-17-65(35)25-46)57-15-10-36(48(52,53)54)61-42(71)33-4-6-34-39(59-33)66(27-11-16-64(34)20-27)43(72)62-37-19-30(9-14-55-37)75-23-31-24-76-45(2,3)77-31/h4-9,13-14,18-19,26-28,31,36,57,68-69H,10-12,15-17,20-25H2,1-3H3,(H,58,70)(H,61,71)(H,55,62,72)(H,56,63,73)/t26-,27+,28-,31+,36-,46+/m1/s1
InChIKeyOGEJQSMGRFQPQD-VTYOKBHFSA-N
XLogP4.14
TPSA270.33 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.04
LogP ≤ 54.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 145084234) is (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@@]1(NCC[C@@H](NC(=O)c3ccc4c(n3)N(C(=O)Nc3cc(OC[C@H]5COC(C)(C)O5)ccn3)[C@H]3CCN4C3)C(F)(F)F)CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is OGEJQSMGRFQPQD-VTYOKBHFSA-N. The full InChI is InChI=1S/C48H55F6N13O10/c1-26(47(49,50)51)58-41(70)32-5-7-35-40(60-32)67(44(73)63-38-18-29(8-13-56-38)74-22-28(69)21-68)46(12-17-65(35)25-46)57-15-10-36(48(52,53)54)61-42(71)33-4-6-34-39(59-33)66(27-11-16-64(34)20-27)43(72)62-37-19-30(9-14-55-37)75-23-31-24-76-45(2,3)77-31/h4-9,13-14,18-19,26-28,31,36,57,68-69H,10-12,15-17,20-25H2,1-3H3,(H,58,70)(H,61,71)(H,55,62,72)(H,56,63,73)/t26-,27+,28-,31+,36-,46+/m1/s1.
What are the key properties of (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 1088.04 g/mol, XLogP of 4.14, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-9-[[(3R)-3-[[(9S)-8-[[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carbonyl]amino]-4,4,4-trifluorobutyl]amino]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 145084234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).