4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide

C22H25FN4O3S — CID 177323320

IUPAC4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2C[C@@H](C)[C@@H](F)C2)cc(C(=O)NCc2cccc3ncccc23)n1C
InChIInChI=1S/C22H25FN4O3S/c1-14-12-27(13-18(14)23)31(29,30)21-10-20(26(3)15(21)2)22(28)25-11-16-6-4-8-19-17(16)7-5-9-24-19/h4-10,14,18H,11-13H2,1-3H3,(H,25,28)/t14-,18+/m1/s1
InChIKeyBBINCANELNQNHX-KDOFPFPSSA-N
MW444.53 g/mol
LogP2.79
Rot. Bonds5

About 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide

4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide (PubChem CID 177323320) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
PubChem CID177323320
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2C[C@@H](C)[C@@H](F)C2)cc(C(=O)NCc2cccc3ncccc23)n1C
InChIInChI=1S/C22H25FN4O3S/c1-14-12-27(13-18(14)23)31(29,30)21-10-20(26(3)15(21)2)22(28)25-11-16-6-4-8-19-17(16)7-5-9-24-19/h4-10,14,18H,11-13H2,1-3H3,(H,25,28)/t14-,18+/m1/s1
InChIKeyBBINCANELNQNHX-KDOFPFPSSA-N
XLogP2.79
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323247
1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-(1,6-naphthyridin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323262
1,5-dimethyl-4-[[(7R)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]sulfonyl]-N-(quinazolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323568
1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323281
N-[(6-chloroquinolin-5-yl)methyl]-1,5-dimethyl-4-[(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)sulfonyl]pyrrole-2-carboxamide
CID 177323261
4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide
CID 177323240
4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane
CID 177323533
4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323520
N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068896
N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide
CID 177323589
(3S)-3-amino-N-(quinolin-5-ylmethyl)pyrrolidine-1-carboxamide
CID 154795406
5-(fluoromethyl)-1-methyl-N-[(2-methylquinazolin-5-yl)methyl]-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323324

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide (CID 177323320) is 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide is Cc1c(S(=O)(=O)N2C[C@@H](C)[C@@H](F)C2)cc(C(=O)NCc2cccc3ncccc23)n1C.
What is the InChIKey of 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is BBINCANELNQNHX-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-14-12-27(13-18(14)23)31(29,30)21-10-20(26(3)15(21)2)22(28)25-11-16-6-4-8-19-17(16)7-5-9-24-19/h4-10,14,18H,11-13H2,1-3H3,(H,25,28)/t14-,18+/m1/s1.
What are the key properties of 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 177323320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).