N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide

C31H29ClN4O3 — CID 153214130

IUPACN-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C2=Nc3ncc(-c4ccc(OCCN5CCCCC5)cc4)cc3C2)c1)c1ccco1
InChIInChI=1S/C31H29ClN4O3/c32-27-11-8-24(34-31(37)29-5-4-15-39-29)19-26(27)28-18-22-17-23(20-33-30(22)35-28)21-6-9-25(10-7-21)38-16-14-36-12-2-1-3-13-36/h4-11,15,17,19-20H,1-3,12-14,16,18H2,(H,34,37)
InChIKeyWMJFIYBUINEPFK-UHFFFAOYSA-N
MW541.05 g/mol
LogP6.79
Rot. Bonds8

About N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide

N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 153214130) has the molecular formula C31H29ClN4O3 and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
PubChem CID153214130
Molecular FormulaC31H29ClN4O3
Molecular Weight541.05 g/mol
Exact Mass540.19
IUPAC NameN-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C2=Nc3ncc(-c4ccc(OCCN5CCCCC5)cc4)cc3C2)c1)c1ccco1
InChIInChI=1S/C31H29ClN4O3/c32-27-11-8-24(34-31(37)29-5-4-15-39-29)19-26(27)28-18-22-17-23(20-33-30(22)35-28)21-6-9-25(10-7-21)38-16-14-36-12-2-1-3-13-36/h4-11,15,17,19-20H,1-3,12-14,16,18H2,(H,34,37)
InChIKeyWMJFIYBUINEPFK-UHFFFAOYSA-N
XLogP6.79
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-[5-[4-(2-pyrazol-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 161494375
N-[4-chloro-3-[5-[4-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 161286721
N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 159662439
N-[4-chloro-3-(5-propyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 159699872
N-[4-chloro-3-[6-[2-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 85472229
N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 160509477
methyl 2-[4-[2-[2-chloro-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetate
CID 159661455
2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide
CID 161444002
propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate
CID 147335776
N-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]phenyl]-1,2-oxazole-3-carboxamide
CID 70197733
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]morpholine-4-carboxamide
CID 158505438
N-[3-[6-[4-(carbamoylamino)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide
CID 85472624

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 153214130) is N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(Cl)c(C2=Nc3ncc(-c4ccc(OCCN5CCCCC5)cc4)cc3C2)c1)c1ccco1.
What is the InChIKey of N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The InChIKey is WMJFIYBUINEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3/c32-27-11-8-24(34-31(37)29-5-4-15-39-29)19-26(27)28-18-22-17-23(20-33-30(22)35-28)21-6-9-25(10-7-21)38-16-14-36-12-2-1-3-13-36/h4-11,15,17,19-20H,1-3,12-14,16,18H2,(H,34,37).
What are the key properties of N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 541.05 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 153214130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).