3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one

C19H16ClFN4O3 — CID 146296471

IUPAC3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClFN4O3/c1-10(2)18-16(23-12-5-6-22-17(8-12)25(27)28)9-14(19(26)24-18)13-7-11(20)3-4-15(13)21/h3-10H,1-2H3,(H,22,23)(H,24,26)
InChIKeyPTAPPDLLEYEHQL-UHFFFAOYSA-N
MW402.81 g/mol
LogP5.00
Rot. Bonds5

About 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one

3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 146296471) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one
PubChem CID146296471
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClFN4O3/c1-10(2)18-16(23-12-5-6-22-17(8-12)25(27)28)9-14(19(26)24-18)13-7-11(20)3-4-15(13)21/h3-10H,1-2H3,(H,22,23)(H,24,26)
InChIKeyPTAPPDLLEYEHQL-UHFFFAOYSA-N
XLogP5.00
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.81
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one (CID 146296471) is 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one is CC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc([N+](=O)[O-])c1.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one?
The InChIKey is PTAPPDLLEYEHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c1-10(2)18-16(23-12-5-6-22-17(8-12)25(27)28)9-14(19(26)24-18)13-7-11(20)3-4-15(13)21/h3-10H,1-2H3,(H,22,23)(H,24,26).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one?
3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 402.81 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 146296471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).