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

C22H16ClF2N5O3 — CID 85471922

IUPACN-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ncc(NC(=O)C4CC(F)(F)C4)cc3[nH]2)c1)c1ccco1
InChIInChI=1S/C22H16ClF2N5O3/c23-15-4-3-12(27-21(32)17-2-1-5-33-17)6-14(15)18-29-16-7-13(10-26-19(16)30-18)28-20(31)11-8-22(24,25)9-11/h1-7,10-11H,8-9H2,(H,27,32)(H,28,31)(H,26,29,30)
InChIKeyJCMKIVDCJWSXLX-UHFFFAOYSA-N
MW471.85 g/mol
LogP5.11
Rot. Bonds5

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

N-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 85471922) has the molecular formula C22H16ClF2N5O3 and a molecular weight of 471.85 g/mol. Its IUPAC name is N-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
PubChem CID85471922
Molecular FormulaC22H16ClF2N5O3
Molecular Weight471.85 g/mol
Exact Mass471.09
IUPAC NameN-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ncc(NC(=O)C4CC(F)(F)C4)cc3[nH]2)c1)c1ccco1
InChIInChI=1S/C22H16ClF2N5O3/c23-15-4-3-12(27-21(32)17-2-1-5-33-17)6-14(15)18-29-16-7-13(10-26-19(16)30-18)28-20(31)11-8-22(24,25)9-11/h1-7,10-11H,8-9H2,(H,27,32)(H,28,31)(H,26,29,30)
InChIKeyJCMKIVDCJWSXLX-UHFFFAOYSA-N
XLogP5.11
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.85
LogP ≤ 55.11
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-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 85471922) is N-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(Cl)c(-c2nc3ncc(NC(=O)C4CC(F)(F)C4)cc3[nH]2)c1)c1ccco1.
What is the InChIKey of N-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The InChIKey is JCMKIVDCJWSXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O3/c23-15-4-3-12(27-21(32)17-2-1-5-33-17)6-14(15)18-29-16-7-13(10-26-19(16)30-18)28-20(31)11-8-22(24,25)9-11/h1-7,10-11H,8-9H2,(H,27,32)(H,28,31)(H,26,29,30).
What are the key properties of N-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
N-[4-chloro-3-[6-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 471.85 g/mol, XLogP of 5.11, 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-[(3,3-difluorocyclobutanecarbonyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 85471922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).