4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C42H45ClN6O7S — CID 165436645

IUPAC4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-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]3c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C42H45ClN6O7S/c43-32-8-3-29(4-9-32)38-2-1-19-48(38)33-10-5-28(6-11-33)30-7-13-36(40(23-30)56-34-22-31-15-18-44-41(31)46-26-34)42(50)47-57(53,54)35-12-14-37(39(24-35)49(51)52)45-25-27-16-20-55-21-17-27/h3-4,7-9,12-15,18,22-24,26-28,33,38,45H,1-2,5-6,10-11,16-17,19-21,25H2,(H,44,46)(H,47,50)/t28?,33?,38-/m1/s1
InChIKeyGKNQSDJVQGZSPH-KGRUJLHOSA-N
MW813.38 g/mol
LogP8.74
Rot. Bonds12

About 4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 165436645) has the molecular formula C42H45ClN6O7S and a molecular weight of 813.38 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

Compound Name4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
PubChem CID165436645
Molecular FormulaC42H45ClN6O7S
Molecular Weight813.38 g/mol
Exact Mass812.28
IUPAC Name4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-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]3c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C42H45ClN6O7S/c43-32-8-3-29(4-9-32)38-2-1-19-48(38)33-10-5-28(6-11-33)30-7-13-36(40(23-30)56-34-22-31-15-18-44-41(31)46-26-34)42(50)47-57(53,54)35-12-14-37(39(24-35)49(51)52)45-25-27-16-20-55-21-17-27/h3-4,7-9,12-15,18,22-24,26-28,33,38,45H,1-2,5-6,10-11,16-17,19-21,25H2,(H,44,46)(H,47,50)/t28?,33?,38-/m1/s1
InChIKeyGKNQSDJVQGZSPH-KGRUJLHOSA-N
XLogP8.74
TPSA168.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.38
LogP ≤ 58.74
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-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-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

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600602
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
4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600945
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-(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-[(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-[(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-[2-[(2R)-2-(3-chloro-2-ethylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 159144940
4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600928
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(2-phenylpyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600378
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-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 56591166

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-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-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 165436645) is 4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-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-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-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-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-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]3c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The InChIKey is GKNQSDJVQGZSPH-KGRUJLHOSA-N. The full InChI is InChI=1S/C42H45ClN6O7S/c43-32-8-3-29(4-9-32)38-2-1-19-48(38)33-10-5-28(6-11-33)30-7-13-36(40(23-30)56-34-22-31-15-18-44-41(31)46-26-34)42(50)47-57(53,54)35-12-14-37(39(24-35)49(51)52)45-25-27-16-20-55-21-17-27/h3-4,7-9,12-15,18,22-24,26-28,33,38,45H,1-2,5-6,10-11,16-17,19-21,25H2,(H,44,46)(H,47,50)/t28?,33?,38-/m1/s1.
What are the key properties of 4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 813.38 g/mol, XLogP of 8.74, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 165436645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).