6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide

C18H16ClF2N7O2S — CID 56953356

IUPAC6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide
SMILESCOc1ccnc(Cn2nc3c4c(nc(N)nc42)SCC(C(=O)NCC(F)F)=C3)c1Cl
InChIInChI=1S/C18H16ClF2N7O2S/c1-30-11-2-3-23-10(14(11)19)6-28-15-13-9(27-28)4-8(16(29)24-5-12(20)21)7-31-17(13)26-18(22)25-15/h2-4,12H,5-7H2,1H3,(H,24,29)(H2,22,25,26)
InChIKeyJNOTYUMWLHSUPF-UHFFFAOYSA-N
MW467.89 g/mol
LogP2.38
Rot. Bonds6

About 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide

6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide (PubChem CID 56953356) has the molecular formula C18H16ClF2N7O2S and a molecular weight of 467.89 g/mol. Its IUPAC name is 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide.

Molecular Properties

Compound Name6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide
PubChem CID56953356
Molecular FormulaC18H16ClF2N7O2S
Molecular Weight467.89 g/mol
Exact Mass467.07
IUPAC Name6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide
SMILESCOc1ccnc(Cn2nc3c4c(nc(N)nc42)SCC(C(=O)NCC(F)F)=C3)c1Cl
InChIInChI=1S/C18H16ClF2N7O2S/c1-30-11-2-3-23-10(14(11)19)6-28-15-13-9(27-28)4-8(16(29)24-5-12(20)21)7-31-17(13)26-18(22)25-15/h2-4,12H,5-7H2,1H3,(H,24,29)(H2,22,25,26)
InChIKeyJNOTYUMWLHSUPF-UHFFFAOYSA-N
XLogP2.38
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide?
The IUPAC name of 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide (CID 56953356) is 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide.
What is the SMILES notation for 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide?
The canonical SMILES for 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide is COc1ccnc(Cn2nc3c4c(nc(N)nc42)SCC(C(=O)NCC(F)F)=C3)c1Cl.
What is the InChIKey of 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide?
The InChIKey is JNOTYUMWLHSUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N7O2S/c1-30-11-2-3-23-10(14(11)19)6-28-15-13-9(27-28)4-8(16(29)24-5-12(20)21)7-31-17(13)26-18(22)25-15/h2-4,12H,5-7H2,1H3,(H,24,29)(H2,22,25,26).
What are the key properties of 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide?
6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide has a molecular weight of 467.89 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-N-(2,2-difluoroethyl)-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-11-carboxamide is sourced from PubChem (CID 56953356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).