1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile

C20H22F3N5 — CID 146240975

IUPAC1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CC(c3ccc(F)cc3)CC2N2CCC(F)(F)C(N)C2)c1
InChIInChI=1S/C20H22F3N5/c21-16-3-1-14(2-4-16)15-7-17(27-6-5-20(22,23)19(25)12-27)18(8-15)28-11-13(9-24)10-26-28/h1-4,10-11,15,17-19H,5-8,12,25H2
InChIKeyLDMYUGCQIZOUKS-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.05
Rot. Bonds3

About 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile

1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile (PubChem CID 146240975) has the molecular formula C20H22F3N5 and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile
PubChem CID146240975
Molecular FormulaC20H22F3N5
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CC(c3ccc(F)cc3)CC2N2CCC(F)(F)C(N)C2)c1
InChIInChI=1S/C20H22F3N5/c21-16-3-1-14(2-4-16)15-7-17(27-6-5-20(22,23)19(25)12-27)18(8-15)28-11-13(9-24)10-26-28/h1-4,10-11,15,17-19H,5-8,12,25H2
InChIKeyLDMYUGCQIZOUKS-UHFFFAOYSA-N
XLogP3.05
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile (CID 146240975) is 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile is N#Cc1cnn(C2CC(c3ccc(F)cc3)CC2N2CCC(F)(F)C(N)C2)c1.
What is the InChIKey of 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile?
The InChIKey is LDMYUGCQIZOUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5/c21-16-3-1-14(2-4-16)15-7-17(27-6-5-20(22,23)19(25)12-27)18(8-15)28-11-13(9-24)10-26-28/h1-4,10-11,15,17-19H,5-8,12,25H2.
What are the key properties of 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile?
1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-4,4-difluoropiperidin-1-yl)-4-(4-fluorophenyl)cyclopentyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 146240975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).