7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H27F2N5O3S — CID 3145599

IUPAC7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C2CC(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)c3N2)cc1
InChIInChI=1S/C25H27F2N5O3S/c1-16-4-6-17(7-5-16)21-14-22(23(26)27)32-24(30-21)20(15-28-32)25(33)29-18-8-10-19(11-9-18)36(34,35)31-12-2-3-13-31/h4-11,15,21-23,30H,2-3,12-14H2,1H3,(H,29,33)
InChIKeyJJNCOJAKUWBDLX-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.59
Rot. Bonds6

About 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3145599) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3145599
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C2CC(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)c3N2)cc1
InChIInChI=1S/C25H27F2N5O3S/c1-16-4-6-17(7-5-16)21-14-22(23(26)27)32-24(30-21)20(15-28-32)25(33)29-18-8-10-19(11-9-18)36(34,35)31-12-2-3-13-31/h4-11,15,21-23,30H,2-3,12-14H2,1H3,(H,29,33)
InChIKeyJJNCOJAKUWBDLX-UHFFFAOYSA-N
XLogP4.59
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2195950
(5R,7R)-5-cyclopropyl-7-(difluoromethyl)-N-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136670487
(5S,7S)-N-(4-chlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935972
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-(4-methylphenyl)pyrazolidine-3-carboxamide
CID 75605691
N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995458
1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea
CID 136737169
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
CID 26931358
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
2,4,5-trimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 100709394
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55521376
5-ethyl-1-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 55581735
(5R,7S)-5-(4-fluorophenyl)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136742942

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3145599) is 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C2CC(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)c3N2)cc1.
What is the InChIKey of 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JJNCOJAKUWBDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-16-4-6-17(7-5-16)21-14-22(23(26)27)32-24(30-21)20(15-28-32)25(33)29-18-8-10-19(11-9-18)36(34,35)31-12-2-3-13-31/h4-11,15,21-23,30H,2-3,12-14H2,1H3,(H,29,33).
What are the key properties of 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3145599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).