N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide

C27H25F2N5O4S — CID 58440577

About N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide

N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 58440577) has the molecular formula C27H25F2N5O4S and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 58440577
• Molecular Formula: C27H25F2N5O4S
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide
• SMILES: CC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c1n[nH]c2CC(=O)c1ccccc1NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C27H25F2N5O4S/c1-27(2)15-34(39(37,38)19-10-17(28)9-18(29)11-19)14-21-23(32-33-25(21)27)12-24(35)20-5-3-4-6-22(20)31-26(36)16-7-8-30-13-16/h3-11,13,30H,12,14-15H2,1-2H3,(H,31,36)(H,32,33)
• InChIKey: QRRAEHZXXZMTDS-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 128.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide (CID 58440577) is N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide is CC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c1n[nH]c2CC(=O)c1ccccc1NC(=O)c1cc[nH]c1.

What is the InChIKey of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide?

The InChIKey is QRRAEHZXXZMTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O4S/c1-27(2)15-34(39(37,38)19-10-17(28)9-18(29)11-19)14-21-23(32-33-25(21)27)12-24(35)20-5-3-4-6-22(20)31-26(36)16-7-8-30-13-16/h3-11,13,30H,12,14-15H2,1-2H3,(H,31,36)(H,32,33).

What are the key properties of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide?

N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58440577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).