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

C48H55N7O7S — CID 155600885

IUPAC4-[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
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(C3CC(N4CCC[C@H]4c4ccccc4C4CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C48H55N7O7S/c56-48(52-63(59,60)39-10-12-43(45(28-39)55(57)58)50-29-31-16-22-61-23-17-31)42-11-9-36(27-46(42)62-38-26-34-13-18-49-47(34)51-30-38)53-20-14-32(15-21-53)35-24-37(25-35)54-19-3-6-44(54)41-5-2-1-4-40(41)33-7-8-33/h1-2,4-5,9-13,18,26-28,30-33,35,37,44,50H,3,6-8,14-17,19-25,29H2,(H,49,51)(H,52,56)/t35?,37?,44-/m0/s1
InChIKeyBLJXKCJITJILDN-JFFRNXJLSA-N
MW874.08 g/mol
LogP8.93
Rot. Bonds14

About 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

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 (PubChem CID 155600885) has the molecular formula C48H55N7O7S and a molecular weight of 874.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155600885
Molecular FormulaC48H55N7O7S
Molecular Weight874.08 g/mol
Exact Mass873.39
IUPAC Name4-[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
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(C3CC(N4CCC[C@H]4c4ccccc4C4CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C48H55N7O7S/c56-48(52-63(59,60)39-10-12-43(45(28-39)55(57)58)50-29-31-16-22-61-23-17-31)42-11-9-36(27-46(42)62-38-26-34-13-18-49-47(34)51-30-38)53-20-14-32(15-21-53)35-24-37(25-35)54-19-3-6-44(54)41-5-2-1-4-40(41)33-7-8-33/h1-2,4-5,9-13,18,26-28,30-33,35,37,44,50H,3,6-8,14-17,19-25,29H2,(H,49,51)(H,52,56)/t35?,37?,44-/m0/s1
InChIKeyBLJXKCJITJILDN-JFFRNXJLSA-N
XLogP8.93
TPSA172.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.08
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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-[9-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 168760198
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide
CID 171769012
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
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-[2-[2-(2-cyclopropylphenyl)-3,3-dimethylpyrrolidin-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 155600802
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-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-[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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(C3CC(N4CCC[C@H]4c4ccccc4C4CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 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?
The InChIKey is BLJXKCJITJILDN-JFFRNXJLSA-N. The full InChI is InChI=1S/C48H55N7O7S/c56-48(52-63(59,60)39-10-12-43(45(28-39)55(57)58)50-29-31-16-22-61-23-17-31)42-11-9-36(27-46(42)62-38-26-34-13-18-49-47(34)51-30-38)53-20-14-32(15-21-53)35-24-37(25-35)54-19-3-6-44(54)41-5-2-1-4-40(41)33-7-8-33/h1-2,4-5,9-13,18,26-28,30-33,35,37,44,50H,3,6-8,14-17,19-25,29H2,(H,49,51)(H,52,56)/t35?,37?,44-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 874.08 g/mol, XLogP of 8.93, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155600885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).