(E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide

C29H19F5N6O4 — CID 155724533

IUPAC(E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCn1cc(-c2nc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)ncc2NC(=O)/C=C/c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C29H19F5N6O4/c1-39-15-19(18-4-2-3-5-23(18)39)27-22(36-26(41)11-8-16-6-9-17(30)10-7-16)14-35-28(38-27)37-21-13-24(40(42)43)20(31)12-25(21)44-29(32,33)34/h2-15H,1H3,(H,36,41)(H,35,37,38)/b11-8+
InChIKeyYTKXYACXYHHMAX-DHZHZOJOSA-N
MW610.50 g/mol
LogP7.12
Rot. Bonds8

About (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 155724533) has the molecular formula C29H19F5N6O4 and a molecular weight of 610.50 g/mol. Its IUPAC name is (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID155724533
Molecular FormulaC29H19F5N6O4
Molecular Weight610.50 g/mol
Exact Mass610.14
IUPAC Name(E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCn1cc(-c2nc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)ncc2NC(=O)/C=C/c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C29H19F5N6O4/c1-39-15-19(18-4-2-3-5-23(18)39)27-22(36-26(41)11-8-16-6-9-17(30)10-7-16)14-35-28(38-27)37-21-13-24(40(42)43)20(31)12-25(21)44-29(32,33)34/h2-15H,1H3,(H,36,41)(H,35,37,38)/b11-8+
InChIKeyYTKXYACXYHHMAX-DHZHZOJOSA-N
XLogP7.12
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.50
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 155724533) is (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide is Cn1cc(-c2nc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)ncc2NC(=O)/C=C/c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is YTKXYACXYHHMAX-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H19F5N6O4/c1-39-15-19(18-4-2-3-5-23(18)39)27-22(36-26(41)11-8-16-6-9-17(30)10-7-16)14-35-28(38-27)37-21-13-24(40(42)43)20(31)12-25(21)44-29(32,33)34/h2-15H,1H3,(H,36,41)(H,35,37,38)/b11-8+.
What are the key properties of (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 610.50 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 155724533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).