6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide

C20H21ClFN3O2 — CID 166896783

IUPAC6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide
SMILESC=C(CCNC(=O)c1ccc(C)c(Cl)n1)[C@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21ClFN3O2/c1-12(14(3)19(26)24-16-7-5-15(22)6-8-16)10-11-23-20(27)17-9-4-13(2)18(21)25-17/h4-9,14H,1,10-11H2,2-3H3,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyRLAMEKVXSFNRBV-AWEZNQCLSA-N
MW389.86 g/mol
LogP4.13
Rot. Bonds7

About 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide

6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide (PubChem CID 166896783) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide
PubChem CID166896783
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide
SMILESC=C(CCNC(=O)c1ccc(C)c(Cl)n1)[C@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21ClFN3O2/c1-12(14(3)19(26)24-16-7-5-15(22)6-8-16)10-11-23-20(27)17-9-4-13(2)18(21)25-17/h4-9,14H,1,10-11H2,2-3H3,(H,23,27)(H,24,26)/t14-/m0/s1
InChIKeyRLAMEKVXSFNRBV-AWEZNQCLSA-N
XLogP4.13
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide (CID 166896783) is 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide is C=C(CCNC(=O)c1ccc(C)c(Cl)n1)[C@H](C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide?
The InChIKey is RLAMEKVXSFNRBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-12(14(3)19(26)24-16-7-5-15(22)6-8-16)10-11-23-20(27)17-9-4-13(2)18(21)25-17/h4-9,14H,1,10-11H2,2-3H3,(H,23,27)(H,24,26)/t14-/m0/s1.
What are the key properties of 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide?
6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]-5-methylpyridine-2-carboxamide is sourced from PubChem (CID 166896783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).