1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile

C21H21F3N4 — CID 141298745

IUPAC1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile
SMILESN#Cc1c(C2N=CC=CN2C(CF)CF)n(C2CCCC2)c2ccc(F)cc12
InChIInChI=1S/C21H21F3N4/c22-11-16(12-23)27-9-3-8-26-21(27)20-18(13-25)17-10-14(24)6-7-19(17)28(20)15-4-1-2-5-15/h3,6-10,15-16,21H,1-2,4-5,11-12H2
InChIKeyUPESRSATZXVMHT-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.97
Rot. Bonds5

About 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile

1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile (PubChem CID 141298745) has the molecular formula C21H21F3N4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile
PubChem CID141298745
Molecular FormulaC21H21F3N4
Molecular Weight386.42 g/mol
Exact Mass386.17
IUPAC Name1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile
SMILESN#Cc1c(C2N=CC=CN2C(CF)CF)n(C2CCCC2)c2ccc(F)cc12
InChIInChI=1S/C21H21F3N4/c22-11-16(12-23)27-9-3-8-26-21(27)20-18(13-25)17-10-14(24)6-7-19(17)28(20)15-4-1-2-5-15/h3,6-10,15-16,21H,1-2,4-5,11-12H2
InChIKeyUPESRSATZXVMHT-UHFFFAOYSA-N
XLogP4.97
TPSA44.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile
CID 141298601
1-cyclopentyl-2-[1-[(1S)-1-cyclopropylethyl]-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile
CID 141298631
1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile
CID 141298648
1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile
CID 141298540
6-chloro-1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile
CID 141298506
1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-6-methylindole-3-carbonitrile
CID 141298512
6-chloro-1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]indole-3-carbonitrile
CID 141298716
1-cyclopentyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3,5-dicarbonitrile
CID 141298763
1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyridin-2-yl]indole-3,6-dicarbonitrile
CID 66798234
1-cyclobutyl-2-[1-[(1S)-1-cyclopropylethyl]-2H-pyrimidin-2-yl]-6-methylindole-3-carbonitrile
CID 141298703
1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyridin-6-yl]-5-fluoroindole-3-carbonitrile
CID 141298553
1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile
CID 161178884

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile?
The IUPAC name of 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile (CID 141298745) is 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile.
What is the SMILES notation for 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile?
The canonical SMILES for 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile is N#Cc1c(C2N=CC=CN2C(CF)CF)n(C2CCCC2)c2ccc(F)cc12.
What is the InChIKey of 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile?
The InChIKey is UPESRSATZXVMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4/c22-11-16(12-23)27-9-3-8-26-21(27)20-18(13-25)17-10-14(24)6-7-19(17)28(20)15-4-1-2-5-15/h3,6-10,15-16,21H,1-2,4-5,11-12H2.
What are the key properties of 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile?
1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile has a molecular weight of 386.42 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-fluoroindole-3-carbonitrile is sourced from PubChem (CID 141298745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).