(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C28H28ClF3N6O5 — CID 121350530

IUPAC(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCOc1ncc(C(F)(F)F)cc1-c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1ccnc(OC[C@@H]2COC(C)(C)O2)c1
InChIInChI=1S/C28H28ClF3N6O5/c1-27(2)42-14-18(43-27)13-41-22-9-16(4-6-33-22)35-26(39)38-17-5-7-37(12-17)21-10-20(29)23(36-24(21)38)19-8-15(28(30,31)32)11-34-25(19)40-3/h4,6,8-11,17-18H,5,7,12-14H2,1-3H3,(H,33,35,39)/t17-,18+/m0/s1
InChIKeyPFDNZRBYILFVCM-ZWKOTPCHSA-N
MW621.02 g/mol
LogP5.38
Rot. Bonds6

About (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350530) has the molecular formula C28H28ClF3N6O5 and a molecular weight of 621.02 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121350530
Molecular FormulaC28H28ClF3N6O5
Molecular Weight621.02 g/mol
Exact Mass620.18
IUPAC Name(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCOc1ncc(C(F)(F)F)cc1-c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1ccnc(OC[C@@H]2COC(C)(C)O2)c1
InChIInChI=1S/C28H28ClF3N6O5/c1-27(2)42-14-18(43-27)13-41-22-9-16(4-6-33-22)35-26(39)38-17-5-7-37(12-17)21-10-20(29)23(36-24(21)38)19-8-15(28(30,31)32)11-34-25(19)40-3/h4,6,8-11,17-18H,5,7,12-14H2,1-3H3,(H,33,35,39)/t17-,18+/m0/s1
InChIKeyPFDNZRBYILFVCM-ZWKOTPCHSA-N
XLogP5.38
TPSA111.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.02
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350530) is (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is COc1ncc(C(F)(F)F)cc1-c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1ccnc(OC[C@@H]2COC(C)(C)O2)c1.
What is the InChIKey of (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is PFDNZRBYILFVCM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H28ClF3N6O5/c1-27(2)42-14-18(43-27)13-41-22-9-16(4-6-33-22)35-26(39)38-17-5-7-37(12-17)21-10-20(29)23(36-24(21)38)19-8-15(28(30,31)32)11-34-25(19)40-3/h4,6,8-11,17-18H,5,7,12-14H2,1-3H3,(H,33,35,39)/t17-,18+/m0/s1.
What are the key properties of (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 621.02 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121350530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).