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

C22H22F2N4O — CID 137367914

IUPAC3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1C(F)F)cn2C1CCC(O)CC1
InChIInChI=1S/C22H22F2N4O/c1-12-6-20-16(7-13(12)8-25)18(11-28(20)14-2-4-15(29)5-3-14)17-9-27-10-19(26)21(17)22(23)24/h6-7,9-11,14-15,22,29H,2-5,26H2,1H3
InChIKeyQUJFBNMYCIPXMU-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.88
Rot. Bonds3

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

3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 137367914) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID137367914
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1C(F)F)cn2C1CCC(O)CC1
InChIInChI=1S/C22H22F2N4O/c1-12-6-20-16(7-13(12)8-25)18(11-28(20)14-2-4-15(29)5-3-14)17-9-27-10-19(26)21(17)22(23)24/h6-7,9-11,14-15,22,29H,2-5,26H2,1H3
InChIKeyQUJFBNMYCIPXMU-UHFFFAOYSA-N
XLogP4.88
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.88
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-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 137367914) is 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc(N)c1C(F)F)cn2C1CCC(O)CC1.
What is the InChIKey of 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is QUJFBNMYCIPXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-12-6-20-16(7-13(12)8-25)18(11-28(20)14-2-4-15(29)5-3-14)17-9-27-10-19(26)21(17)22(23)24/h6-7,9-11,14-15,22,29H,2-5,26H2,1H3.
What are the key properties of 3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 396.44 g/mol, XLogP of 4.88, 3 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-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137367914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).