3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile

C19H18F2N4O — CID 137422727

IUPAC3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1C(F)F)cn2CCCO
InChIInChI=1S/C19H18F2N4O/c1-11-5-17-13(6-12(11)7-22)15(10-25(17)3-2-4-26)14-8-24-9-16(23)18(14)19(20)21/h5-6,8-10,19,26H,2-4,23H2,1H3
InChIKeyOQVFMJHJXUWZAG-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.79
Rot. Bonds5

About 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile

3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (PubChem CID 137422727) has the molecular formula C19H18F2N4O and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
PubChem CID137422727
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1C(F)F)cn2CCCO
InChIInChI=1S/C19H18F2N4O/c1-11-5-17-13(6-12(11)7-22)15(10-25(17)3-2-4-26)14-8-24-9-16(23)18(14)19(20)21/h5-6,8-10,19,26H,2-4,23H2,1H3
InChIKeyOQVFMJHJXUWZAG-UHFFFAOYSA-N
XLogP3.79
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile (CID 137422727) is 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc(N)c1C(F)F)cn2CCCO.
What is the InChIKey of 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
The InChIKey is OQVFMJHJXUWZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O/c1-11-5-17-13(6-12(11)7-22)15(10-25(17)3-2-4-26)14-8-24-9-16(23)18(14)19(20)21/h5-6,8-10,19,26H,2-4,23H2,1H3.
What are the key properties of 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile?
3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile has a molecular weight of 356.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).