[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone

C23H31F2N5O — CID 136763516

IUPAC[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
SMILESCc1cnccc1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1
InChIInChI=1S/C23H31F2N5O/c1-14-12-26-8-7-16(14)22(31)29-9-5-6-15(13-29)17-10-18(21(24)25)30-20(27-17)11-19(28-30)23(2,3)4/h7-8,11-12,15,17-18,21,27H,5-6,9-10,13H2,1-4H3/t15-,17-,18+/m0/s1
InChIKeyJKDZLQJRAROOGA-RYQLBKOJSA-N
MW431.53 g/mol
LogP4.43
Rot. Bonds3

About [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone

[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone (PubChem CID 136763516) has the molecular formula C23H31F2N5O and a molecular weight of 431.53 g/mol. Its IUPAC name is [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
PubChem CID136763516
Molecular FormulaC23H31F2N5O
Molecular Weight431.53 g/mol
Exact Mass431.25
IUPAC Name[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
SMILESCc1cnccc1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1
InChIInChI=1S/C23H31F2N5O/c1-14-12-26-8-7-16(14)22(31)29-9-5-6-15(13-29)17-10-18(21(24)25)30-20(27-17)11-19(28-30)23(2,3)4/h7-8,11-12,15,17-18,21,27H,5-6,9-10,13H2,1-4H3/t15-,17-,18+/m0/s1
InChIKeyJKDZLQJRAROOGA-RYQLBKOJSA-N
XLogP4.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone with MolForge

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Related Compounds

[(3R)-3-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136763513
[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 136760942
1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 136860850
[(3R)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 136860210
1-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(diethylamino)ethanone
CID 136760946
4-[3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 136760939
1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-cyclopentylethanone
CID 136760719
1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 136760742
[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136760822
1-[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 136760728
[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 136760861
[4-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone
CID 136760733

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone (CID 136763516) is [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone is Cc1cnccc1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1.
What is the InChIKey of [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone?
The InChIKey is JKDZLQJRAROOGA-RYQLBKOJSA-N. The full InChI is InChI=1S/C23H31F2N5O/c1-14-12-26-8-7-16(14)22(31)29-9-5-6-15(13-29)17-10-18(21(24)25)30-20(27-17)11-19(28-30)23(2,3)4/h7-8,11-12,15,17-18,21,27H,5-6,9-10,13H2,1-4H3/t15-,17-,18+/m0/s1.
What are the key properties of [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone?
[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone has a molecular weight of 431.53 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 136763516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).