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

C46H46N6O7S — CID 155600888

IUPAC4-[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
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C46H46N6O7S/c53-46(50-60(56,57)37-14-16-41(43(26-37)52(54)55)48-27-30-18-22-58-23-19-30)40-15-13-34(25-44(40)59-36-24-35-17-20-47-45(35)49-28-36)32-9-7-31(8-10-32)29-51-21-3-6-42(51)39-5-2-1-4-38(39)33-11-12-33/h1-2,4-5,7-10,13-17,20,24-26,28,30,33,42,48H,3,6,11-12,18-19,21-23,27,29H2,(H,47,49)(H,50,53)
InChIKeyOJTSXBUNPHOTHJ-UHFFFAOYSA-N
MW826.98 g/mol
LogP9.10
Rot. Bonds14

About 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

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 (PubChem CID 155600888) has the molecular formula C46H46N6O7S and a molecular weight of 826.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155600888
Molecular FormulaC46H46N6O7S
Molecular Weight826.98 g/mol
Exact Mass826.31
IUPAC Name4-[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
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C46H46N6O7S/c53-46(50-60(56,57)37-14-16-41(43(26-37)52(54)55)48-27-30-18-22-58-23-19-30)40-15-13-34(25-44(40)59-36-24-35-17-20-47-45(35)49-28-36)32-9-7-31(8-10-32)29-51-21-3-6-42(51)39-5-2-1-4-38(39)33-11-12-33/h1-2,4-5,7-10,13-17,20,24-26,28,30,33,42,48H,3,6,11-12,18-19,21-23,27,29H2,(H,47,49)(H,50,53)
InChIKeyOJTSXBUNPHOTHJ-UHFFFAOYSA-N
XLogP9.10
TPSA168.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 59.10
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'}

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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
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-[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-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-[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-[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]cyclohexyl]-methylamino]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600371
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
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-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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 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?
The InChIKey is OJTSXBUNPHOTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N6O7S/c53-46(50-60(56,57)37-14-16-41(43(26-37)52(54)55)48-27-30-18-22-58-23-19-30)40-15-13-34(25-44(40)59-36-24-35-17-20-47-45(35)49-28-36)32-9-7-31(8-10-32)29-51-21-3-6-42(51)39-5-2-1-4-38(39)33-11-12-33/h1-2,4-5,7-10,13-17,20,24-26,28,30,33,42,48H,3,6,11-12,18-19,21-23,27,29H2,(H,47,49)(H,50,53).
What are the key properties of 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?
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 has a molecular weight of 826.98 g/mol, XLogP of 9.10, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155600888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).