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

C43H39F3N6O7S — CID 155600378

IUPACN-[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
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3)c(C(F)(F)F)c2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C43H39F3N6O7S/c44-43(45,46)35-22-29(9-13-38(35)51-18-4-7-37(51)28-5-2-1-3-6-28)30-8-11-34(40(23-30)59-32-21-31-14-17-47-41(31)49-26-32)42(53)50-60(56,57)33-10-12-36(39(24-33)52(54)55)48-25-27-15-19-58-20-16-27/h1-3,5-6,8-14,17,21-24,26-27,37,48H,4,7,15-16,18-20,25H2,(H,47,49)(H,50,53)
InChIKeyYCTFSDJMOVOTEA-UHFFFAOYSA-N
MW840.88 g/mol
LogP9.25
Rot. Bonds12

About 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

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 (PubChem CID 155600378) has the molecular formula C43H39F3N6O7S and a molecular weight of 840.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155600378
Molecular FormulaC43H39F3N6O7S
Molecular Weight840.88 g/mol
Exact Mass840.26
IUPAC NameN-[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
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3)c(C(F)(F)F)c2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C43H39F3N6O7S/c44-43(45,46)35-22-29(9-13-38(35)51-18-4-7-37(51)28-5-2-1-3-6-28)30-8-11-34(40(23-30)59-32-21-31-14-17-47-41(31)49-26-32)42(53)50-60(56,57)33-10-12-36(39(24-33)52(54)55)48-25-27-15-19-58-20-16-27/h1-3,5-6,8-14,17,21-24,26-27,37,48H,4,7,15-16,18-20,25H2,(H,47,49)(H,50,53)
InChIKeyYCTFSDJMOVOTEA-UHFFFAOYSA-N
XLogP9.25
TPSA168.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.88
LogP ≤ 59.25
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-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-[(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
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 161396497
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-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 149127499
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-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
4-[4-(4-hydroxy-2-phenylpyrrolidin-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 155600511
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3)c(C(F)(F)F)c2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 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?
The InChIKey is YCTFSDJMOVOTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F3N6O7S/c44-43(45,46)35-22-29(9-13-38(35)51-18-4-7-37(51)28-5-2-1-3-6-28)30-8-11-34(40(23-30)59-32-21-31-14-17-47-41(31)49-26-32)42(53)50-60(56,57)33-10-12-36(39(24-33)52(54)55)48-25-27-15-19-58-20-16-27/h1-3,5-6,8-14,17,21-24,26-27,37,48H,4,7,15-16,18-20,25H2,(H,47,49)(H,50,53).
What are the key properties of 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?
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 has a molecular weight of 840.88 g/mol, XLogP of 9.25, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155600378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).