5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H26F2N6O3S — CID 56945040

IUPAC5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4C[C@@H](F)C[C@@H]4c4cccc(F)c4)nc23)CC1
InChIInChI=1S/C23H26F2N6O3S/c1-35(33,34)29-8-5-18(6-9-29)27-23(32)19-13-26-31-10-7-21(28-22(19)31)30-14-17(25)12-20(30)15-3-2-4-16(24)11-15/h2-4,7,10-11,13,17-18,20H,5-6,8-9,12,14H2,1H3,(H,27,32)/t17-,20+/m0/s1
InChIKeyBAYQUFCBKUGUFY-FXAWDEMLSA-N
MW504.56 g/mol
LogP2.31
Rot. Bonds5

About 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 56945040) has the molecular formula C23H26F2N6O3S and a molecular weight of 504.56 g/mol. Its IUPAC name is 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID56945040
Molecular FormulaC23H26F2N6O3S
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC Name5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4C[C@@H](F)C[C@@H]4c4cccc(F)c4)nc23)CC1
InChIInChI=1S/C23H26F2N6O3S/c1-35(33,34)29-8-5-18(6-9-29)27-23(32)19-13-26-31-10-7-21(28-22(19)31)30-14-17(25)12-20(30)15-3-2-4-16(24)11-15/h2-4,7,10-11,13,17-18,20H,5-6,8-9,12,14H2,1H3,(H,27,32)/t17-,20+/m0/s1
InChIKeyBAYQUFCBKUGUFY-FXAWDEMLSA-N
XLogP2.31
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 56945040) is 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4C[C@@H](F)C[C@@H]4c4cccc(F)c4)nc23)CC1.
What is the InChIKey of 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BAYQUFCBKUGUFY-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H26F2N6O3S/c1-35(33,34)29-8-5-18(6-9-29)27-23(32)19-13-26-31-10-7-21(28-22(19)31)30-14-17(25)12-20(30)15-3-2-4-16(24)11-15/h2-4,7,10-11,13,17-18,20H,5-6,8-9,12,14H2,1H3,(H,27,32)/t17-,20+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 56945040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).