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

C27H21ClN6O3 — CID 85472876

IUPACN-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)cc1)NC1CC1
InChIInChI=1S/C27H21ClN6O3/c28-21-10-9-19(30-26(35)23-2-1-11-37-23)13-20(21)24-33-22-12-16(14-29-25(22)34-24)15-3-5-17(6-4-15)31-27(36)32-18-7-8-18/h1-6,9-14,18H,7-8H2,(H,30,35)(H,29,33,34)(H2,31,32,36)
InChIKeyLZRMXTVUBZFIHO-UHFFFAOYSA-N
MW512.96 g/mol
LogP6.07
Rot. Bonds6

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

N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 85472876) has the molecular formula C27H21ClN6O3 and a molecular weight of 512.96 g/mol. Its IUPAC name is N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
PubChem CID85472876
Molecular FormulaC27H21ClN6O3
Molecular Weight512.96 g/mol
Exact Mass512.14
IUPAC NameN-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)cc1)NC1CC1
InChIInChI=1S/C27H21ClN6O3/c28-21-10-9-19(30-26(35)23-2-1-11-37-23)13-20(21)24-33-22-12-16(14-29-25(22)34-24)15-3-5-17(6-4-15)31-27(36)32-18-7-8-18/h1-6,9-14,18H,7-8H2,(H,30,35)(H,29,33,34)(H2,31,32,36)
InChIKeyLZRMXTVUBZFIHO-UHFFFAOYSA-N
XLogP6.07
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 85472876) is N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(-c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)cc1)NC1CC1.
What is the InChIKey of N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The InChIKey is LZRMXTVUBZFIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O3/c28-21-10-9-19(30-26(35)23-2-1-11-37-23)13-20(21)24-33-22-12-16(14-29-25(22)34-24)15-3-5-17(6-4-15)31-27(36)32-18-7-8-18/h1-6,9-14,18H,7-8H2,(H,30,35)(H,29,33,34)(H2,31,32,36).
What are the key properties of N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 512.96 g/mol, XLogP of 6.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[6-[4-(cyclopropylcarbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 85472876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).