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

C23H26F2N6O3S — CID 67500123

IUPAC5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1
InChIInChI=1S/C23H26F2N6O3S/c1-35(33,34)29-10-6-16(7-11-29)27-23(32)18-14-26-31-12-8-21(28-22(18)31)30-9-2-3-20(30)17-13-15(24)4-5-19(17)25/h4-5,8,12-14,16,20H,2-3,6-7,9-11H2,1H3,(H,27,32)/t20-/m1/s1
InChIKeyDZYUSOGHOILRSO-HXUWFJFHSA-N
MW504.56 g/mol
LogP2.50
Rot. Bonds5

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

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 67500123) has the molecular formula C23H26F2N6O3S and a molecular weight of 504.56 g/mol. Its IUPAC name is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID67500123
Molecular FormulaC23H26F2N6O3S
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1
InChIInChI=1S/C23H26F2N6O3S/c1-35(33,34)29-10-6-16(7-11-29)27-23(32)18-14-26-31-12-8-21(28-22(18)31)30-9-2-3-20(30)17-13-15(24)4-5-19(17)25/h4-5,8,12-14,16,20H,2-3,6-7,9-11H2,1H3,(H,27,32)/t20-/m1/s1
InChIKeyDZYUSOGHOILRSO-HXUWFJFHSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 67500123) is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1.
What is the InChIKey of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DZYUSOGHOILRSO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26F2N6O3S/c1-35(33,34)29-10-6-16(7-11-29)27-23(32)18-14-26-31-12-8-21(28-22(18)31)30-9-2-3-20(30)17-13-15(24)4-5-19(17)25/h4-5,8,12-14,16,20H,2-3,6-7,9-11H2,1H3,(H,27,32)/t20-/m1/s1.
What are the key properties of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(2R)-2-(2,5-difluorophenyl)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 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 67500123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).