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

C31H31F2N7O7S — CID 67201332

IUPAC1-[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
SMILESCC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c(NC(=O)c3cc(-n4ccc(C(=O)O)c4)c(N4CCOCC4)cc3C(N)=O)n[nH]c21
InChIInChI=1S/C31H31F2N7O7S/c1-31(2)16-40(48(45,46)20-10-18(32)9-19(33)11-20)15-23-26(31)36-37-28(23)35-29(42)22-13-25(39-4-3-17(14-39)30(43)44)24(12-21(22)27(34)41)38-5-7-47-8-6-38/h3-4,9-14H,5-8,15-16H2,1-2H3,(H2,34,41)(H,43,44)(H2,35,36,37,42)
InChIKeyMMXSRVUJKXUFQD-UHFFFAOYSA-N
MW683.69 g/mol
LogP2.85
Rot. Bonds8

About 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

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 (PubChem CID 67201332) has the molecular formula C31H31F2N7O7S and a molecular weight of 683.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67201332
Molecular FormulaC31H31F2N7O7S
Molecular Weight683.69 g/mol
Exact Mass683.20
IUPAC Name1-[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
SMILESCC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c(NC(=O)c3cc(-n4ccc(C(=O)O)c4)c(N4CCOCC4)cc3C(N)=O)n[nH]c21
InChIInChI=1S/C31H31F2N7O7S/c1-31(2)16-40(48(45,46)20-10-18(32)9-19(33)11-20)15-23-26(31)36-37-28(23)35-29(42)22-13-25(39-4-3-17(14-39)30(43)44)24(12-21(22)27(34)41)38-5-7-47-8-6-38/h3-4,9-14H,5-8,15-16H2,1-2H3,(H2,34,41)(H,43,44)(H2,35,36,37,42)
InChIKeyMMXSRVUJKXUFQD-UHFFFAOYSA-N
XLogP2.85
TPSA192.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.69
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-methoxyphenyl]pyrrole-3-carboxylic acid
CID 67009961
1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzene-1,2-dicarboxamide
CID 67493431
1-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)benzene-1,2-dicarboxamide
CID 67493516
(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
(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
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
2-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-3-fluorobenzene-1,2-dicarboxamide
CID 67493600
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]morpholine-4-carboxamide
CID 67201836
(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
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]carbamoyl]-5-morpholin-4-ylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 67203408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c(NC(=O)c3cc(-n4ccc(C(=O)O)c4)c(N4CCOCC4)cc3C(N)=O)n[nH]c21.
What is the InChIKey of 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?
The InChIKey is MMXSRVUJKXUFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O7S/c1-31(2)16-40(48(45,46)20-10-18(32)9-19(33)11-20)15-23-26(31)36-37-28(23)35-29(42)22-13-25(39-4-3-17(14-39)30(43)44)24(12-21(22)27(34)41)38-5-7-47-8-6-38/h3-4,9-14H,5-8,15-16H2,1-2H3,(H2,34,41)(H,43,44)(H2,35,36,37,42).
What are the key properties of 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?
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 has a molecular weight of 683.69 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67201332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).