5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide

C25H27ClFN3O2 — CID 158232918

IUPAC5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCc1cc(F)cc(C=C2CCN(C(=O)CC3CC3)CC2)c1NC(=O)c1cnc(C)c(Cl)c1
InChIInChI=1S/C25H27ClFN3O2/c1-15-9-21(27)12-19(24(15)29-25(32)20-13-22(26)16(2)28-14-20)10-18-5-7-30(8-6-18)23(31)11-17-3-4-17/h9-10,12-14,17H,3-8,11H2,1-2H3,(H,29,32)
InChIKeyGEPKPDNCHQSCHP-UHFFFAOYSA-N
MW455.96 g/mol
LogP5.55
Rot. Bonds5

About 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide

5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide (PubChem CID 158232918) has the molecular formula C25H27ClFN3O2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide
PubChem CID158232918
Molecular FormulaC25H27ClFN3O2
Molecular Weight455.96 g/mol
Exact Mass455.18
IUPAC Name5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCc1cc(F)cc(C=C2CCN(C(=O)CC3CC3)CC2)c1NC(=O)c1cnc(C)c(Cl)c1
InChIInChI=1S/C25H27ClFN3O2/c1-15-9-21(27)12-19(24(15)29-25(32)20-13-22(26)16(2)28-14-20)10-18-5-7-30(8-6-18)23(31)11-17-3-4-17/h9-10,12-14,17H,3-8,11H2,1-2H3,(H,29,32)
InChIKeyGEPKPDNCHQSCHP-UHFFFAOYSA-N
XLogP5.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.96
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide (CID 158232918) is 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide is Cc1cc(F)cc(C=C2CCN(C(=O)CC3CC3)CC2)c1NC(=O)c1cnc(C)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is GEPKPDNCHQSCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2/c1-15-9-21(27)12-19(24(15)29-25(32)20-13-22(26)16(2)28-14-20)10-18-5-7-30(8-6-18)23(31)11-17-3-4-17/h9-10,12-14,17H,3-8,11H2,1-2H3,(H,29,32).
What are the key properties of 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide?
5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 455.96 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 158232918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).