(E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide

C29H32F3N5O — CID 174874839

IUPAC(E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide
SMILESCc1c(F)cc(/C=C/C(=O)N(Cc2cccc(Nc3ccncc3)n2)C2CCN(C(C)C)CC2)c(F)c1F
InChIInChI=1S/C29H32F3N5O/c1-19(2)36-15-11-24(12-16-36)37(27(38)8-7-21-17-25(30)20(3)28(31)29(21)32)18-23-5-4-6-26(35-23)34-22-9-13-33-14-10-22/h4-10,13-14,17,19,24H,11-12,15-16,18H2,1-3H3,(H,33,34,35)/b8-7+
InChIKeyLIHIKPYNYFUPJT-BQYQJAHWSA-N
MW523.60 g/mol
LogP5.86
Rot. Bonds8

About (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide

(E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide (PubChem CID 174874839) has the molecular formula C29H32F3N5O and a molecular weight of 523.60 g/mol. Its IUPAC name is (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide
PubChem CID174874839
Molecular FormulaC29H32F3N5O
Molecular Weight523.60 g/mol
Exact Mass523.26
IUPAC Name(E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide
SMILESCc1c(F)cc(/C=C/C(=O)N(Cc2cccc(Nc3ccncc3)n2)C2CCN(C(C)C)CC2)c(F)c1F
InChIInChI=1S/C29H32F3N5O/c1-19(2)36-15-11-24(12-16-36)37(27(38)8-7-21-17-25(30)20(3)28(31)29(21)32)18-23-5-4-6-26(35-23)34-22-9-13-33-14-10-22/h4-10,13-14,17,19,24H,11-12,15-16,18H2,1-3H3,(H,33,34,35)/b8-7+
InChIKeyLIHIKPYNYFUPJT-BQYQJAHWSA-N
XLogP5.86
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide (CID 174874839) is (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide is Cc1c(F)cc(/C=C/C(=O)N(Cc2cccc(Nc3ccncc3)n2)C2CCN(C(C)C)CC2)c(F)c1F.
What is the InChIKey of (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide?
The InChIKey is LIHIKPYNYFUPJT-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H32F3N5O/c1-19(2)36-15-11-24(12-16-36)37(27(38)8-7-21-17-25(30)20(3)28(31)29(21)32)18-23-5-4-6-26(35-23)34-22-9-13-33-14-10-22/h4-10,13-14,17,19,24H,11-12,15-16,18H2,1-3H3,(H,33,34,35)/b8-7+.
What are the key properties of (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide?
(E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide has a molecular weight of 523.60 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-propan-2-ylpiperidin-4-yl)-N-[[6-(pyridin-4-ylamino)-2-pyridinyl]methyl]-3-(2,3,5-trifluoro-4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 174874839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).