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

C30H29F2N7O7S — CID 67200408

IUPAC1-[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
SMILESNC(=O)c1cc(CN2CCOCC2)c(-n2ccc(C(=O)O)c2)cc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C30H29F2N7O7S/c31-19-10-20(32)12-21(11-19)47(44,45)39-4-2-25-24(16-39)28(36-35-25)34-29(41)23-13-26(38-3-1-17(15-38)30(42)43)18(9-22(23)27(33)40)14-37-5-7-46-8-6-37/h1,3,9-13,15H,2,4-8,14,16H2,(H2,33,40)(H,42,43)(H2,34,35,36,41)
InChIKeySNLCEUNIOFVBML-UHFFFAOYSA-N
MW669.67 g/mol
LogP2.11
Rot. Bonds9

About 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

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 (PubChem CID 67200408) has the molecular formula C30H29F2N7O7S and a molecular weight of 669.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67200408
Molecular FormulaC30H29F2N7O7S
Molecular Weight669.67 g/mol
Exact Mass669.18
IUPAC Name1-[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
SMILESNC(=O)c1cc(CN2CCOCC2)c(-n2ccc(C(=O)O)c2)cc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C30H29F2N7O7S/c31-19-10-20(32)12-21(11-19)47(44,45)39-4-2-25-24(16-39)28(36-35-25)34-29(41)23-13-26(38-3-1-17(15-38)30(42)43)18(9-22(23)27(33)40)14-37-5-7-46-8-6-37/h1,3,9-13,15H,2,4-8,14,16H2,(H2,33,40)(H,42,43)(H2,34,35,36,41)
InChIKeySNLCEUNIOFVBML-UHFFFAOYSA-N
XLogP2.11
TPSA192.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.67
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid
CID 67202483
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
(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
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
2-(aminomethyl)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 67203186
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
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide
CID 67493798
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-methoxybenzamide
CID 67493797
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-(oxan-4-ylamino)benzamide
CID 16666027
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67493689
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1cc(CN2CCOCC2)c(-n2ccc(C(=O)O)c2)cc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2.
What is the InChIKey of 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?
The InChIKey is SNLCEUNIOFVBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O7S/c31-19-10-20(32)12-21(11-19)47(44,45)39-4-2-25-24(16-39)28(36-35-25)34-29(41)23-13-26(38-3-1-17(15-38)30(42)43)18(9-22(23)27(33)40)14-37-5-7-46-8-6-37/h1,3,9-13,15H,2,4-8,14,16H2,(H2,33,40)(H,42,43)(H2,34,35,36,41).
What are the key properties of 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?
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 has a molecular weight of 669.67 g/mol, XLogP of 2.11, 9 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-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-2-(morpholin-4-ylmethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 67200408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).