1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile

C23H23F3N4 — CID 91323993

IUPAC1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile
SMILESCc1ccc2c(C#N)c(-c3ccc(CNC(C)C(F)(F)F)cn3)n(C3CCC3)c2c1
InChIInChI=1S/C23H23F3N4/c1-14-6-8-18-19(11-27)22(30(21(18)10-14)17-4-3-5-17)20-9-7-16(13-29-20)12-28-15(2)23(24,25)26/h6-10,13,15,17,28H,3-5,12H2,1-2H3
InChIKeyQKUXEWCBQSXSTA-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.65
Rot. Bonds5

About 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile

1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile (PubChem CID 91323993) has the molecular formula C23H23F3N4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile
PubChem CID91323993
Molecular FormulaC23H23F3N4
Molecular Weight412.46 g/mol
Exact Mass412.19
IUPAC Name1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile
SMILESCc1ccc2c(C#N)c(-c3ccc(CNC(C)C(F)(F)F)cn3)n(C3CCC3)c2c1
InChIInChI=1S/C23H23F3N4/c1-14-6-8-18-19(11-27)22(30(21(18)10-14)17-4-3-5-17)20-9-7-16(13-29-20)12-28-15(2)23(24,25)26/h6-10,13,15,17,28H,3-5,12H2,1-2H3
InChIKeyQKUXEWCBQSXSTA-UHFFFAOYSA-N
XLogP5.65
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile (CID 91323993) is 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile is Cc1ccc2c(C#N)c(-c3ccc(CNC(C)C(F)(F)F)cn3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile?
The InChIKey is QKUXEWCBQSXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4/c1-14-6-8-18-19(11-27)22(30(21(18)10-14)17-4-3-5-17)20-9-7-16(13-29-20)12-28-15(2)23(24,25)26/h6-10,13,15,17,28H,3-5,12H2,1-2H3.
What are the key properties of 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile?
1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile has a molecular weight of 412.46 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-methyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]indole-3-carbonitrile is sourced from PubChem (CID 91323993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).