4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

C33H30N4O3 — CID 150872572

IUPAC4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(N3CCC[C@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C33H30N4O3/c38-33(39)29-14-11-24(19-31(29)40-26-18-22-15-16-34-32(22)35-20-26)36-23-9-12-25(13-10-23)37-17-3-6-30(37)28-5-2-1-4-27(28)21-7-8-21/h1-2,4-5,9-16,18-21,30,36H,3,6-8,17H2,(H,34,35)(H,38,39)/t30-/m0/s1
InChIKeyKUIPQBKXNAWDRJ-PMERELPUSA-N
MW530.63 g/mol
LogP8.02
Rot. Bonds8

About 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 150872572) has the molecular formula C33H30N4O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
PubChem CID150872572
Molecular FormulaC33H30N4O3
Molecular Weight530.63 g/mol
Exact Mass530.23
IUPAC Name4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(N3CCC[C@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C33H30N4O3/c38-33(39)29-14-11-24(19-31(29)40-26-18-22-15-16-34-32(22)35-20-26)36-23-9-12-25(13-10-23)37-17-3-6-30(37)28-5-2-1-4-27(28)21-7-8-21/h1-2,4-5,9-16,18-21,30,36H,3,6-8,17H2,(H,34,35)(H,38,39)/t30-/m0/s1
InChIKeyKUIPQBKXNAWDRJ-PMERELPUSA-N
XLogP8.02
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175096086
4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methyl]benzoic acid
CID 175102727
methyl 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 175097461
4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 164850482
4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 159641744
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600518
2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid
CID 164900255
4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600909
tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 155600400
4-[4-[[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]methyl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600888
4-[4-[2-[2-[2-(dimethylamino)ethoxy]phenyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600831
4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155473120

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The IUPAC name of 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (CID 150872572) is 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.
What is the SMILES notation for 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The canonical SMILES for 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is O=C(O)c1ccc(Nc2ccc(N3CCC[C@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The InChIKey is KUIPQBKXNAWDRJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H30N4O3/c38-33(39)29-14-11-24(19-31(29)40-26-18-22-15-16-34-32(22)35-20-26)36-23-9-12-25(13-10-23)37-17-3-6-30(37)28-5-2-1-4-27(28)21-7-8-21/h1-2,4-5,9-16,18-21,30,36H,3,6-8,17H2,(H,34,35)(H,38,39)/t30-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 530.63 g/mol, XLogP of 8.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]anilino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 150872572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).