N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide

C21H14ClF2N5O3 — CID 85471396

IUPACN-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ncc(NC(=O)C4CC4(F)F)cc3[nH]2)c1)c1ccco1
InChIInChI=1S/C21H14ClF2N5O3/c22-14-4-3-10(26-20(31)16-2-1-5-32-16)6-12(14)17-28-15-7-11(9-25-18(15)29-17)27-19(30)13-8-21(13,23)24/h1-7,9,13H,8H2,(H,26,31)(H,27,30)(H,25,28,29)
InChIKeyTVWBBQYNZGOSGH-UHFFFAOYSA-N
MW457.82 g/mol
LogP4.72
Rot. Bonds5

About N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide

N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 85471396) has the molecular formula C21H14ClF2N5O3 and a molecular weight of 457.82 g/mol. Its IUPAC name is N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
PubChem CID85471396
Molecular FormulaC21H14ClF2N5O3
Molecular Weight457.82 g/mol
Exact Mass457.08
IUPAC NameN-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ncc(NC(=O)C4CC4(F)F)cc3[nH]2)c1)c1ccco1
InChIInChI=1S/C21H14ClF2N5O3/c22-14-4-3-10(26-20(31)16-2-1-5-32-16)6-12(14)17-28-15-7-11(9-25-18(15)29-17)27-19(30)13-8-21(13,23)24/h1-7,9,13H,8H2,(H,26,31)(H,27,30)(H,25,28,29)
InChIKeyTVWBBQYNZGOSGH-UHFFFAOYSA-N
XLogP4.72
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.82
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 85471396) is N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(Cl)c(-c2nc3ncc(NC(=O)C4CC4(F)F)cc3[nH]2)c1)c1ccco1.
What is the InChIKey of N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The InChIKey is TVWBBQYNZGOSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N5O3/c22-14-4-3-10(26-20(31)16-2-1-5-32-16)6-12(14)17-28-15-7-11(9-25-18(15)29-17)27-19(30)13-8-21(13,23)24/h1-7,9,13H,8H2,(H,26,31)(H,27,30)(H,25,28,29).
What are the key properties of N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 457.82 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[6-[(2,2-difluorocyclopropanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 85471396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).