(E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C29H31F4N5O — CID 118675785

IUPAC(E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)N1CCC(N(Cc2cccc(Nc3ccncc3F)n2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H31F4N5O/c1-20(2)37-16-13-24(14-17-37)38(28(39)11-8-21-6-9-22(10-7-21)29(31,32)33)19-23-4-3-5-27(35-23)36-26-12-15-34-18-25(26)30/h3-12,15,18,20,24H,13-14,16-17,19H2,1-2H3,(H,34,35,36)/b11-8+
InChIKeyKFZGUSMSRIXHMU-DHZHZOJOSA-N
MW541.59 g/mol
LogP6.29
Rot. Bonds8

About (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 118675785) has the molecular formula C29H31F4N5O and a molecular weight of 541.59 g/mol. Its IUPAC name is (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID118675785
Molecular FormulaC29H31F4N5O
Molecular Weight541.59 g/mol
Exact Mass541.25
IUPAC Name(E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)N1CCC(N(Cc2cccc(Nc3ccncc3F)n2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H31F4N5O/c1-20(2)37-16-13-24(14-17-37)38(28(39)11-8-21-6-9-22(10-7-21)29(31,32)33)19-23-4-3-5-27(35-23)36-26-12-15-34-18-25(26)30/h3-12,15,18,20,24H,13-14,16-17,19H2,1-2H3,(H,34,35,36)/b11-8+
InChIKeyKFZGUSMSRIXHMU-DHZHZOJOSA-N
XLogP6.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 118675785) is (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)N1CCC(N(Cc2cccc(Nc3ccncc3F)n2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is KFZGUSMSRIXHMU-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H31F4N5O/c1-20(2)37-16-13-24(14-17-37)38(28(39)11-8-21-6-9-22(10-7-21)29(31,32)33)19-23-4-3-5-27(35-23)36-26-12-15-34-18-25(26)30/h3-12,15,18,20,24H,13-14,16-17,19H2,1-2H3,(H,34,35,36)/b11-8+.
What are the key properties of (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 541.59 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[6-[(3-fluoro-4-pyridinyl)amino]-2-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 118675785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).