4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile

C20H18F2N6O — CID 134522265

IUPAC4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)n1
InChIInChI=1S/C20H18F2N6O/c21-15-9-14(10-16(22)11-15)17-1-6-25-28(17)20(29)13-3-7-27(8-4-13)19-2-5-24-18(12-23)26-19/h2,5-6,9-11,13,17H,1,3-4,7-8H2/t17-/m0/s1
InChIKeyPHHWLTQSPHHXHE-KRWDZBQOSA-N
MW396.40 g/mol
LogP2.80
Rot. Bonds3

About 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile

4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 134522265) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID134522265
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)n1
InChIInChI=1S/C20H18F2N6O/c21-15-9-14(10-16(22)11-15)17-1-6-25-28(17)20(29)13-3-7-27(8-4-13)19-2-5-24-18(12-23)26-19/h2,5-6,9-11,13,17H,1,3-4,7-8H2/t17-/m0/s1
InChIKeyPHHWLTQSPHHXHE-KRWDZBQOSA-N
XLogP2.80
TPSA85.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

(S)-6-(4-(5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbonyl)piperidin-1-yl)pyrimidine-4-carbonitrile
CID 134521814
6-(3,5-Difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
CID 68512172
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654582
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 122703700
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpiperidin-4-yl)methanone
CID 124086077
5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 134536604
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 154023591
N-(2-fluorobenzyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide
CID 16191413
(4-Benzylpiperidin-1-yl)-[1-(4-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 155549689
1-[2-[3-(Dimethylamino)phenyl]-5-fluoropyrimidin-4-yl]piperidine-4-carboxamide
CID 46907756
US9963443, Reference Example 11
CID 118450640

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile (CID 134522265) is 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)n1.
What is the InChIKey of 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is PHHWLTQSPHHXHE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F2N6O/c21-15-9-14(10-16(22)11-15)17-1-6-25-28(17)20(29)13-3-7-27(8-4-13)19-2-5-24-18(12-23)26-19/h2,5-6,9-11,13,17H,1,3-4,7-8H2/t17-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile?
4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 396.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 134522265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).