(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

C29H33F2N7O6S — CID 67202474

About (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

(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 (PubChem CID 67202474) has the molecular formula C29H33F2N7O6S and a molecular weight of 645.69 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67202474
• Molecular Formula: C29H33F2N7O6S
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.22
• IUPAC Name: (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
• SMILES: CN(C)c1cc(C(N)=O)c(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3(C)C)cc1N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C29H33F2N7O6S/c1-29(2)14-37(45(43,44)17-9-15(30)8-16(31)10-17)13-20-24(29)34-35-26(20)33-27(40)19-12-23(38-7-5-6-21(38)28(41)42)22(36(3)4)11-18(19)25(32)39/h8-12,21H,5-7,13-14H2,1-4H3,(H2,32,39)(H,41,42)(H2,33,34,35,40)/t21-/m0/s1
• InChIKey: HOFSDKNOPPDKTF-NRFANRHFSA-N
• XLogP: 2.64
• TPSA: 182.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)c1cc(C(N)=O)c(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3(C)C)cc1N1CCC[C@H]1C(=O)O.

What is the InChIKey of (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?

The InChIKey is HOFSDKNOPPDKTF-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33F2N7O6S/c1-29(2)14-37(45(43,44)17-9-15(30)8-16(31)10-17)13-20-24(29)34-35-26(20)33-27(40)19-12-23(38-7-5-6-21(38)28(41)42)22(36(3)4)11-18(19)25(32)39/h8-12,21H,5-7,13-14H2,1-4H3,(H2,32,39)(H,41,42)(H2,33,34,35,40)/t21-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 645.69 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67202474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).