(2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

C37H34F3N5O7S — CID 170962576

IUPAC(2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(COc2cccc(C(=O)NCC(=O)N3C[C@H](OC(F)F)C[C@H]3C(=O)NCc3cc4cnccc4n3S(=O)(=O)c3ccccc3)c2)c(F)c1
InChIInChI=1S/C37H34F3N5O7S/c1-23-10-11-25(31(38)14-23)22-51-28-7-5-6-24(16-28)35(47)43-20-34(46)44-21-29(52-37(39)40)17-33(44)36(48)42-19-27-15-26-18-41-13-12-32(26)45(27)53(49,50)30-8-3-2-4-9-30/h2-16,18,29,33,37H,17,19-22H2,1H3,(H,42,48)(H,43,47)/t29-,33+/m1/s1
InChIKeyKYRGLMXWRDVYJW-CPBHLAHYSA-N
MW749.77 g/mol
LogP4.55
Rot. Bonds13

About (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 170962576) has the molecular formula C37H34F3N5O7S and a molecular weight of 749.77 g/mol. Its IUPAC name is (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID170962576
Molecular FormulaC37H34F3N5O7S
Molecular Weight749.77 g/mol
Exact Mass749.21
IUPAC Name(2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(COc2cccc(C(=O)NCC(=O)N3C[C@H](OC(F)F)C[C@H]3C(=O)NCc3cc4cnccc4n3S(=O)(=O)c3ccccc3)c2)c(F)c1
InChIInChI=1S/C37H34F3N5O7S/c1-23-10-11-25(31(38)14-23)22-51-28-7-5-6-24(16-28)35(47)43-20-34(46)44-21-29(52-37(39)40)17-33(44)36(48)42-19-27-15-26-18-41-13-12-32(26)45(27)53(49,50)30-8-3-2-4-9-30/h2-16,18,29,33,37H,17,19-22H2,1H3,(H,42,48)(H,43,47)/t29-,33+/m1/s1
InChIKeyKYRGLMXWRDVYJW-CPBHLAHYSA-N
XLogP4.55
TPSA148.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.77
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174197360
(2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(2-fluoro-4-methylanilino)benzoyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 170962553
(2S,4R)-4-(difluoromethoxy)-1-[2-[(8-methyldibenzofuran-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 170963183
(2S,4R)-4-(difluoromethoxy)-1-[2-[(4-fluoro-3-thiophen-3-yloxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 170962860
(2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide
CID 170962489
tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 170962907
(2S,4R)-4-(difluoromethoxy)-1-[2-[(6-fluorophenoxathiine-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 174197470
(2S,4R)-4-(difluoromethoxy)-1-[2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 170963343
N-[2-[(2S,4R)-4-(difluoromethoxy)-2-[[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenoxypyridine-2-carboxamide
CID 174197222
(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 170295032
methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 170298593
(2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-(difluoromethoxy)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 174197308

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 170962576) is (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is Cc1ccc(COc2cccc(C(=O)NCC(=O)N3C[C@H](OC(F)F)C[C@H]3C(=O)NCc3cc4cnccc4n3S(=O)(=O)c3ccccc3)c2)c(F)c1.
What is the InChIKey of (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is KYRGLMXWRDVYJW-CPBHLAHYSA-N. The full InChI is InChI=1S/C37H34F3N5O7S/c1-23-10-11-25(31(38)14-23)22-51-28-7-5-6-24(16-28)35(47)43-20-34(46)44-21-29(52-37(39)40)17-33(44)36(48)42-19-27-15-26-18-41-13-12-32(26)45(27)53(49,50)30-8-3-2-4-9-30/h2-16,18,29,33,37H,17,19-22H2,1H3,(H,42,48)(H,43,47)/t29-,33+/m1/s1.
What are the key properties of (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 749.77 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-4-(difluoromethoxy)-1-[2-[[3-[(2-fluoro-4-methylphenyl)methoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170962576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).