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

C30H29F2N7O6S — CID 67202483

IUPAC1-[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
SMILESNC(=O)c1cc(CN2CCCC2)c(-n2ccc(C(=O)O)c2)cc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C30H29F2N7O6S/c31-19-10-20(32)12-21(11-19)46(44,45)39-8-4-25-24(16-39)28(36-35-25)34-29(41)23-13-26(38-7-3-17(15-38)30(42)43)18(9-22(23)27(33)40)14-37-5-1-2-6-37/h3,7,9-13,15H,1-2,4-6,8,14,16H2,(H2,33,40)(H,42,43)(H2,34,35,36,41)
InChIKeySMQXQWUTKPHKRR-UHFFFAOYSA-N
MW653.67 g/mol
LogP2.87
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-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 67202483) has the molecular formula C30H29F2N7O6S and a molecular weight of 653.67 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-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID67202483
Molecular FormulaC30H29F2N7O6S
Molecular Weight653.67 g/mol
Exact Mass653.19
IUPAC Name1-[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
SMILESNC(=O)c1cc(CN2CCCC2)c(-n2ccc(C(=O)O)c2)cc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C30H29F2N7O6S/c31-19-10-20(32)12-21(11-19)46(44,45)39-8-4-25-24(16-39)28(36-35-25)34-29(41)23-13-26(38-7-3-17(15-38)30(42)43)18(9-22(23)27(33)40)14-37-5-1-2-6-37/h3,7,9-13,15H,1-2,4-6,8,14,16H2,(H2,33,40)(H,42,43)(H2,34,35,36,41)
InChIKeySMQXQWUTKPHKRR-UHFFFAOYSA-N
XLogP2.87
TPSA183.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.67
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-(morpholin-4-ylmethyl)phenyl]pyrrole-3-carboxylic acid
CID 67200408
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
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
(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-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
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]-3-(oxolane-2-carbonylamino)pyridine-4-carboxamide
CID 67200082
2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67203428
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]benzamide
CID 67201605

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-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid (CID 67202483) is 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.
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-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid is NC(=O)c1cc(CN2CCCC2)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-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is SMQXQWUTKPHKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O6S/c31-19-10-20(32)12-21(11-19)46(44,45)39-8-4-25-24(16-39)28(36-35-25)34-29(41)23-13-26(38-7-3-17(15-38)30(42)43)18(9-22(23)27(33)40)14-37-5-1-2-6-37/h3,7,9-13,15H,1-2,4-6,8,14,16H2,(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-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 653.67 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 67202483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).