N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide

C27H23F3N8O2 — CID 172602022

IUPACN-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3OC(F)F)nc3cnc(-c4ncn[nH]4)cc32)C1)c1cc(F)ccn1
InChIInChI=1S/C27H23F3N8O2/c28-15-8-9-31-20(10-15)26(39)35-16-4-3-5-17(11-16)38-22-12-19(24-33-14-34-37-24)32-13-21(22)36-25(38)18-6-1-2-7-23(18)40-27(29)30/h1-2,6-10,12-14,16-17,27H,3-5,11H2,(H,35,39)(H,33,34,37)/t16-,17+/m0/s1
InChIKeyDJTBKBKKHWBGAX-DLBZAZTESA-N
MW548.53 g/mol
LogP4.93
Rot. Bonds7

About N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide

N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide (PubChem CID 172602022) has the molecular formula C27H23F3N8O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide
PubChem CID172602022
Molecular FormulaC27H23F3N8O2
Molecular Weight548.53 g/mol
Exact Mass548.19
IUPAC NameN-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3OC(F)F)nc3cnc(-c4ncn[nH]4)cc32)C1)c1cc(F)ccn1
InChIInChI=1S/C27H23F3N8O2/c28-15-8-9-31-20(10-15)26(39)35-16-4-3-5-17(11-16)38-22-12-19(24-33-14-34-37-24)32-13-21(22)36-25(38)18-6-1-2-7-23(18)40-27(29)30/h1-2,6-10,12-14,16-17,27H,3-5,11H2,(H,35,39)(H,33,34,37)/t16-,17+/m0/s1
InChIKeyDJTBKBKKHWBGAX-DLBZAZTESA-N
XLogP4.93
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide (CID 172602022) is N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide is O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3OC(F)F)nc3cnc(-c4ncn[nH]4)cc32)C1)c1cc(F)ccn1.
What is the InChIKey of N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide?
The InChIKey is DJTBKBKKHWBGAX-DLBZAZTESA-N. The full InChI is InChI=1S/C27H23F3N8O2/c28-15-8-9-31-20(10-15)26(39)35-16-4-3-5-17(11-16)38-22-12-19(24-33-14-34-37-24)32-13-21(22)36-25(38)18-6-1-2-7-23(18)40-27(29)30/h1-2,6-10,12-14,16-17,27H,3-5,11H2,(H,35,39)(H,33,34,37)/t16-,17+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide?
N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide has a molecular weight of 548.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[2-[2-(difluoromethoxy)phenyl]-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-4-fluoropyridine-2-carboxamide is sourced from PubChem (CID 172602022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).