N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide

C27H23F3N8O — CID 172601738

IUPACN-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide
SMILESN[C@@H]1[C@@H](NC(=O)c2cc(F)ccc2F)CCC[C@H]1n1c(-c2ccccc2F)nc2cnc(-c3ncn[nH]3)cc21
InChIInChI=1S/C27H23F3N8O/c28-14-8-9-18(30)16(10-14)27(39)36-19-6-3-7-22(24(19)31)38-23-11-20(25-33-13-34-37-25)32-12-21(23)35-26(38)15-4-1-2-5-17(15)29/h1-2,4-5,8-13,19,22,24H,3,6-7,31H2,(H,36,39)(H,33,34,37)/t19-,22+,24+/m0/s1
InChIKeyAMMKNHCXJPNDPO-BPUDTRNYSA-N
MW532.53 g/mol
LogP4.15
Rot. Bonds5

About N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide

N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide (PubChem CID 172601738) has the molecular formula C27H23F3N8O and a molecular weight of 532.53 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide
PubChem CID172601738
Molecular FormulaC27H23F3N8O
Molecular Weight532.53 g/mol
Exact Mass532.19
IUPAC NameN-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide
SMILESN[C@@H]1[C@@H](NC(=O)c2cc(F)ccc2F)CCC[C@H]1n1c(-c2ccccc2F)nc2cnc(-c3ncn[nH]3)cc21
InChIInChI=1S/C27H23F3N8O/c28-14-8-9-18(30)16(10-14)27(39)36-19-6-3-7-22(24(19)31)38-23-11-20(25-33-13-34-37-25)32-12-21(23)35-26(38)15-4-1-2-5-17(15)29/h1-2,4-5,8-13,19,22,24H,3,6-7,31H2,(H,36,39)(H,33,34,37)/t19-,22+,24+/m0/s1
InChIKeyAMMKNHCXJPNDPO-BPUDTRNYSA-N
XLogP4.15
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide?
The IUPAC name of N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide (CID 172601738) is N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide is N[C@@H]1[C@@H](NC(=O)c2cc(F)ccc2F)CCC[C@H]1n1c(-c2ccccc2F)nc2cnc(-c3ncn[nH]3)cc21.
What is the InChIKey of N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide?
The InChIKey is AMMKNHCXJPNDPO-BPUDTRNYSA-N. The full InChI is InChI=1S/C27H23F3N8O/c28-14-8-9-18(30)16(10-14)27(39)36-19-6-3-7-22(24(19)31)38-23-11-20(25-33-13-34-37-25)32-12-21(23)35-26(38)15-4-1-2-5-17(15)29/h1-2,4-5,8-13,19,22,24H,3,6-7,31H2,(H,36,39)(H,33,34,37)/t19-,22+,24+/m0/s1.
What are the key properties of N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide?
N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide has a molecular weight of 532.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2-amino-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2,5-difluorobenzamide is sourced from PubChem (CID 172601738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).