(2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid

C29H31F2N7O7S — CID 67201399

IUPAC(2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)c1cc(N2CCOCC2)c(N2CCC[C@H]2C(=O)O)cc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C29H31F2N7O7S/c30-16-10-17(31)12-18(11-16)46(43,44)37-5-3-22-21(15-37)27(35-34-22)33-28(40)20-14-25(38-4-1-2-23(38)29(41)42)24(13-19(20)26(32)39)36-6-8-45-9-7-36/h10-14,23H,1-9,15H2,(H2,32,39)(H,41,42)(H2,33,34,35,40)/t23-/m0/s1
InChIKeyPVQLLQYNZDHNPK-QHCPKHFHSA-N
MW659.67 g/mol
LogP1.68
Rot. Bonds8

About (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid (PubChem CID 67201399) has the molecular formula C29H31F2N7O7S and a molecular weight of 659.67 g/mol. Its IUPAC name is (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid
PubChem CID67201399
Molecular FormulaC29H31F2N7O7S
Molecular Weight659.67 g/mol
Exact Mass659.20
IUPAC Name(2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)c1cc(N2CCOCC2)c(N2CCC[C@H]2C(=O)O)cc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C29H31F2N7O7S/c30-16-10-17(31)12-18(11-16)46(43,44)37-5-3-22-21(15-37)27(35-34-22)33-28(40)20-14-25(38-4-1-2-23(38)29(41)42)24(13-19(20)26(32)39)36-6-8-45-9-7-36/h10-14,23H,1-9,15H2,(H2,32,39)(H,41,42)(H2,33,34,35,40)/t23-/m0/s1
InChIKeyPVQLLQYNZDHNPK-QHCPKHFHSA-N
XLogP1.68
TPSA191.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.67
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxylic acid
CID 67201684
(2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-2-(dimethylamino)phenyl]pyrrolidine-2-carboxylic acid
CID 67202474
(2R)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-2-(dimethylamino)phenyl]pyrrolidine-2-carboxylic acid
CID 67201295
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(morpholin-4-ylmethyl)phenyl]pyrrole-3-carboxylic acid
CID 67200408
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]piperidine-2-carboxylic acid
CID 67009328
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid
CID 67202483
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-morpholin-4-ylbenzamide
CID 67199349
1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrole-3-carboxylic acid
CID 67201332
2-(aminomethyl)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 67203186
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(oxolane-2-carbonylamino)pyridine-4-carboxamide
CID 67200082
1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-morpholin-4-ylbenzene-1,2-dicarboxamide
CID 67493787
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide
CID 67493798

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid (CID 67201399) is (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid is NC(=O)c1cc(N2CCOCC2)c(N2CCC[C@H]2C(=O)O)cc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2.
What is the InChIKey of (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PVQLLQYNZDHNPK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31F2N7O7S/c30-16-10-17(31)12-18(11-16)46(43,44)37-5-3-22-21(15-37)27(35-34-22)33-28(40)20-14-25(38-4-1-2-23(38)29(41)42)24(13-19(20)26(32)39)36-6-8-45-9-7-36/h10-14,23H,1-9,15H2,(H2,32,39)(H,41,42)(H2,33,34,35,40)/t23-/m0/s1.
What are the key properties of (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 659.67 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-carbamoyl-5-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-morpholin-4-ylphenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67201399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).