[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone

C19H19F3N6O — CID 156785737

IUPAC[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ncc(F)cn2)CCN1C(=O)N1N=CC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C19H19F3N6O/c1-12-11-26(18-23-9-16(22)10-24-18)4-5-27(12)19(29)28-17(2-3-25-28)13-6-14(20)8-15(21)7-13/h3,6-10,12,17H,2,4-5,11H2,1H3/t12-,17+/m0/s1
InChIKeyNZYHFKBMELQSRQ-YVEFUNNKSA-N
MW404.40 g/mol
LogP2.96
Rot. Bonds2

About [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone

[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone (PubChem CID 156785737) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
PubChem CID156785737
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ncc(F)cn2)CCN1C(=O)N1N=CC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C19H19F3N6O/c1-12-11-26(18-23-9-16(22)10-24-18)4-5-27(12)19(29)28-17(2-3-25-28)13-6-14(20)8-15(21)7-13/h3,6-10,12,17H,2,4-5,11H2,1H3/t12-,17+/m0/s1
InChIKeyNZYHFKBMELQSRQ-YVEFUNNKSA-N
XLogP2.96
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 159933537
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 166747232
[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 158113116
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-piperidin-1-ylmethanone
CID 166860965
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 166860961
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
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2R,3S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)oxy-2-methylazetidin-1-yl]methanone
CID 166892473
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166747316
[4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166859618

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone (CID 156785737) is [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone is C[C@H]1CN(c2ncc(F)cn2)CCN1C(=O)N1N=CC[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is NZYHFKBMELQSRQ-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-12-11-26(18-23-9-16(22)10-24-18)4-5-27(12)19(29)28-17(2-3-25-28)13-6-14(20)8-15(21)7-13/h3,6-10,12,17H,2,4-5,11H2,1H3/t12-,17+/m0/s1.
What are the key properties of [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone?
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 404.40 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 156785737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).