1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile

C25H27F3N4 — CID 91366599

IUPAC1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile
SMILESCCc1ccc2c(c1)c(C#N)c(-c1ccc(CNC(C)C(F)(F)F)cn1)n2C1CCCC1
InChIInChI=1S/C25H27F3N4/c1-3-17-9-11-23-20(12-17)21(13-29)24(32(23)19-6-4-5-7-19)22-10-8-18(15-31-22)14-30-16(2)25(26,27)28/h8-12,15-16,19,30H,3-7,14H2,1-2H3
InChIKeyFSGDXVOVHIHTBD-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.29
Rot. Bonds6

About 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile

1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile (PubChem CID 91366599) has the molecular formula C25H27F3N4 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile
PubChem CID91366599
Molecular FormulaC25H27F3N4
Molecular Weight440.51 g/mol
Exact Mass440.22
IUPAC Name1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile
SMILESCCc1ccc2c(c1)c(C#N)c(-c1ccc(CNC(C)C(F)(F)F)cn1)n2C1CCCC1
InChIInChI=1S/C25H27F3N4/c1-3-17-9-11-23-20(12-17)21(13-29)24(32(23)19-6-4-5-7-19)22-10-8-18(15-31-22)14-30-16(2)25(26,27)28/h8-12,15-16,19,30H,3-7,14H2,1-2H3
InChIKeyFSGDXVOVHIHTBD-UHFFFAOYSA-N
XLogP6.29
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile (CID 91366599) is 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile is CCc1ccc2c(c1)c(C#N)c(-c1ccc(CNC(C)C(F)(F)F)cn1)n2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile?
The InChIKey is FSGDXVOVHIHTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4/c1-3-17-9-11-23-20(12-17)21(13-29)24(32(23)19-6-4-5-7-19)22-10-8-18(15-31-22)14-30-16(2)25(26,27)28/h8-12,15-16,19,30H,3-7,14H2,1-2H3.
What are the key properties of 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile?
1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile has a molecular weight of 440.51 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-ethyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile is sourced from PubChem (CID 91366599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).