(3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C16H18F2N4O3S — CID 120930674

IUPAC(3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)cn1
InChIInChI=1S/C16H18F2N4O3S/c1-22-9-10(6-20-22)13-7-19-8-14(13)15(23)21-11-3-2-4-12(5-11)26(24,25)16(17)18/h2-6,9,13-14,16,19H,7-8H2,1H3,(H,21,23)/t13-,14+/m1/s1
InChIKeyHQGNXAOSKUWCTG-KGLIPLIRSA-N
MW384.41 g/mol
LogP1.36
Rot. Bonds5

About (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120930674) has the molecular formula C16H18F2N4O3S and a molecular weight of 384.41 g/mol. Its IUPAC name is (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120930674
Molecular FormulaC16H18F2N4O3S
Molecular Weight384.41 g/mol
Exact Mass384.11
IUPAC Name(3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)cn1
InChIInChI=1S/C16H18F2N4O3S/c1-22-9-10(6-20-22)13-7-19-8-14(13)15(23)21-11-3-2-4-12(5-11)26(24,25)16(17)18/h2-6,9,13-14,16,19H,7-8H2,1H3,(H,21,23)/t13-,14+/m1/s1
InChIKeyHQGNXAOSKUWCTG-KGLIPLIRSA-N
XLogP1.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120930674) is (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)cn1.
What is the InChIKey of (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is HQGNXAOSKUWCTG-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18F2N4O3S/c1-22-9-10(6-20-22)13-7-19-8-14(13)15(23)21-11-3-2-4-12(5-11)26(24,25)16(17)18/h2-6,9,13-14,16,19H,7-8H2,1H3,(H,21,23)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 384.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[3-(difluoromethylsulfonyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120930674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).