[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H23F2N9O — CID 163681279

IUPAC[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(C)n(-c2cc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)ncn2)n1
InChIInChI=1S/C22H23F2N9O/c1-14-28-15(2)32(29-14)21-12-20(25-13-26-21)30-5-7-31(8-6-30)22(34)33-19(3-4-27-33)16-9-17(23)11-18(24)10-16/h4,9-13,19H,3,5-8H2,1-2H3/t19-/m0/s1
InChIKeyJLAPQXJWLNAJGZ-IBGZPJMESA-N
MW467.48 g/mol
LogP2.63
Rot. Bonds3

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 163681279) has the molecular formula C22H23F2N9O and a molecular weight of 467.48 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID163681279
Molecular FormulaC22H23F2N9O
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(C)n(-c2cc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)ncn2)n1
InChIInChI=1S/C22H23F2N9O/c1-14-28-15(2)32(29-14)21-12-20(25-13-26-21)30-5-7-31(8-6-30)22(34)33-19(3-4-27-33)16-9-17(23)11-18(24)10-16/h4,9-13,19H,3,5-8H2,1-2H3/t19-/m0/s1
InChIKeyJLAPQXJWLNAJGZ-IBGZPJMESA-N
XLogP2.63
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone
CID 166859306
3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859193
3-[(3S)-2-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluoro-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859233
[4-[6-(4-chloro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166859757
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
CID 166857708
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166747316
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]methanone
CID 166859449
6-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 166861204
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide
CID 166860421
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 163681279) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(C)n(-c2cc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)ncn2)n1.
What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is JLAPQXJWLNAJGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F2N9O/c1-14-28-15(2)32(29-14)21-12-20(25-13-26-21)30-5-7-31(8-6-30)22(34)33-19(3-4-27-33)16-9-17(23)11-18(24)10-16/h4,9-13,19H,3,5-8H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 467.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 163681279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).