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

C20H18F2N6O — CID 134536604

IUPAC5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)cn1
InChIInChI=1S/C20H18F2N6O/c21-15-7-14(8-16(22)9-15)18-1-4-26-28(18)20(29)13-2-5-27(6-3-13)19-12-24-17(10-23)11-25-19/h4,7-9,11-13,18H,1-3,5-6H2/t18-/m0/s1
InChIKeyLPURNEQRSBXUFH-SFHVURJKSA-N
MW396.40 g/mol
LogP2.80
Rot. Bonds3

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

5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 134536604) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile
PubChem CID134536604
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)cn1
InChIInChI=1S/C20H18F2N6O/c21-15-7-14(8-16(22)9-15)18-1-4-26-28(18)20(29)13-2-5-27(6-3-13)19-12-24-17(10-23)11-25-19/h4,7-9,11-13,18H,1-3,5-6H2/t18-/m0/s1
InChIKeyLPURNEQRSBXUFH-SFHVURJKSA-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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile (CID 134536604) is 5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile is N#Cc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)cn1.
What is the InChIKey of 5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is LPURNEQRSBXUFH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18F2N6O/c21-15-7-14(8-16(22)9-15)18-1-4-26-28(18)20(29)13-2-5-27(6-3-13)19-12-24-17(10-23)11-25-19/h4,7-9,11-13,18H,1-3,5-6H2/t18-/m0/s1.
What are the key properties of 5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile?
5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-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 5-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 134536604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).