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

C32H34F2N6O4S — CID 58440595

IUPACN-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c1n[nH]c2CC(=O)c1ccc(CN2CCCC2)cc1NC(=O)c1ccc[nH]1
InChIInChI=1S/C32H34F2N6O4S/c1-32(2)19-40(45(43,44)23-14-21(33)13-22(34)15-23)18-25-28(37-38-30(25)32)16-29(41)24-8-7-20(17-39-10-3-4-11-39)12-27(24)36-31(42)26-6-5-9-35-26/h5-9,12-15,35H,3-4,10-11,16-19H2,1-2H3,(H,36,42)(H,37,38)
InChIKeyHLLGHQYSVVUBHT-UHFFFAOYSA-N
MW636.73 g/mol
LogP4.77
Rot. Bonds9

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

N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 58440595) has the molecular formula C32H34F2N6O4S and a molecular weight of 636.73 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]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID58440595
Molecular FormulaC32H34F2N6O4S
Molecular Weight636.73 g/mol
Exact Mass636.23
IUPAC NameN-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c1n[nH]c2CC(=O)c1ccc(CN2CCCC2)cc1NC(=O)c1ccc[nH]1
InChIInChI=1S/C32H34F2N6O4S/c1-32(2)19-40(45(43,44)23-14-21(33)13-22(34)15-23)18-25-28(37-38-30(25)32)16-29(41)24-8-7-20(17-39-10-3-4-11-39)12-27(24)36-31(42)26-6-5-9-35-26/h5-9,12-15,35H,3-4,10-11,16-19H2,1-2H3,(H,36,42)(H,37,38)
InChIKeyHLLGHQYSVVUBHT-UHFFFAOYSA-N
XLogP4.77
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-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]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide (CID 58440595) is N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-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]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-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]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide is CC1(C)CN(S(=O)(=O)c2cc(F)cc(F)c2)Cc2c1n[nH]c2CC(=O)c1ccc(CN2CCCC2)cc1NC(=O)c1ccc[nH]1.
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]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is HLLGHQYSVVUBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O4S/c1-32(2)19-40(45(43,44)23-14-21(33)13-22(34)15-23)18-25-28(37-38-30(25)32)16-29(41)24-8-7-20(17-39-10-3-4-11-39)12-27(24)36-31(42)26-6-5-9-35-26/h5-9,12-15,35H,3-4,10-11,16-19H2,1-2H3,(H,36,42)(H,37,38).
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]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide?
N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-2H-pyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 636.73 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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]-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 58440595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).