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

C23H21ClN6O3 — CID 85471389

IUPACN-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(C[C@@H]1CCNC1)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C23H21ClN6O3/c24-17-4-3-14(28-23(32)19-2-1-7-33-19)9-16(17)21-29-18-10-15(12-26-22(18)30-21)27-20(31)8-13-5-6-25-11-13/h1-4,7,9-10,12-13,25H,5-6,8,11H2,(H,27,31)(H,28,32)(H,26,29,30)/t13-/m0/s1
InChIKeyBMTKVQWWKMIBFK-ZDUSSCGKSA-N
MW464.91 g/mol
LogP4.06
Rot. Bonds6

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

N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 85471389) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
PubChem CID85471389
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC NameN-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(C[C@@H]1CCNC1)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C23H21ClN6O3/c24-17-4-3-14(28-23(32)19-2-1-7-33-19)9-16(17)21-29-18-10-15(12-26-22(18)30-21)27-20(31)8-13-5-6-25-11-13/h1-4,7,9-10,12-13,25H,5-6,8,11H2,(H,27,31)(H,28,32)(H,26,29,30)/t13-/m0/s1
InChIKeyBMTKVQWWKMIBFK-ZDUSSCGKSA-N
XLogP4.06
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 85471389) is N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]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-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is O=C(C[C@@H]1CCNC1)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1.
What is the InChIKey of N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The InChIKey is BMTKVQWWKMIBFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c24-17-4-3-14(28-23(32)19-2-1-7-33-19)9-16(17)21-29-18-10-15(12-26-22(18)30-21)27-20(31)8-13-5-6-25-11-13/h1-4,7,9-10,12-13,25H,5-6,8,11H2,(H,27,31)(H,28,32)(H,26,29,30)/t13-/m0/s1.
What are the key properties of N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 464.91 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 85471389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).