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

C45H44N6O7S — CID 164850482

IUPAC4-[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
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C45H44N6O7S/c52-45(49-59(55,56)36-14-16-40(42(26-36)51(53)54)47-27-29-18-22-57-23-19-29)39-15-11-32(25-43(39)58-35-24-33-17-20-46-44(33)48-28-35)30-9-12-34(13-10-30)50-21-3-6-41(50)38-5-2-1-4-37(38)31-7-8-31/h1-2,4-5,9-17,20,24-26,28-29,31,41,47H,3,6-8,18-19,21-23,27H2,(H,46,48)(H,49,52)/t41-/m0/s1
InChIKeyXAAZYOXXBPRYRS-RWYGWLOXSA-N
MW812.95 g/mol
LogP9.11
Rot. Bonds13

About 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

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 (PubChem CID 164850482) has the molecular formula C45H44N6O7S and a molecular weight of 812.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID164850482
Molecular FormulaC45H44N6O7S
Molecular Weight812.95 g/mol
Exact Mass812.30
IUPAC Name4-[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
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C45H44N6O7S/c52-45(49-59(55,56)36-14-16-40(42(26-36)51(53)54)47-27-29-18-22-57-23-19-29)39-15-11-32(25-43(39)58-35-24-33-17-20-46-44(33)48-28-35)30-9-12-34(13-10-30)50-21-3-6-41(50)38-5-2-1-4-37(38)31-7-8-31/h1-2,4-5,9-17,20,24-26,28-29,31,41,47H,3,6-8,18-19,21-23,27H2,(H,46,48)(H,49,52)/t41-/m0/s1
InChIKeyXAAZYOXXBPRYRS-RWYGWLOXSA-N
XLogP9.11
TPSA168.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.95
LogP ≤ 59.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-[4-chloro-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 155600935
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-(2-cyclopropylphenyl)-2-methylpyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 159839241
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
4-[4-[3-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600885
4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 160854596
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600394
4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane
CID 157499064
4-[[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 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?
The InChIKey is XAAZYOXXBPRYRS-RWYGWLOXSA-N. The full InChI is InChI=1S/C45H44N6O7S/c52-45(49-59(55,56)36-14-16-40(42(26-36)51(53)54)47-27-29-18-22-57-23-19-29)39-15-11-32(25-43(39)58-35-24-33-17-20-46-44(33)48-28-35)30-9-12-34(13-10-30)50-21-3-6-41(50)38-5-2-1-4-37(38)31-7-8-31/h1-2,4-5,9-17,20,24-26,28-29,31,41,47H,3,6-8,18-19,21-23,27H2,(H,46,48)(H,49,52)/t41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 812.95 g/mol, XLogP of 9.11, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164850482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).