5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

C28H24ClF4N7O2 — CID 58877044

IUPAC5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCc1cc(Cl)cc(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H24ClF4N7O2/c1-16-8-17(11-20(29)9-16)18-10-19(28(31,32)33)13-22(12-18)36-21-2-3-24(34-14-21)26(41)38-39-27-35-15-23(30)25(37-27)40-4-6-42-7-5-40/h2-3,8-15,36H,4-7H2,1H3,(H,38,41)(H,35,37,39)
InChIKeyJTTFKRWPMSEPNS-UHFFFAOYSA-N
MW601.99 g/mol
LogP6.00
Rot. Bonds7

About 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide

5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 58877044) has the molecular formula C28H24ClF4N7O2 and a molecular weight of 601.99 g/mol. Its IUPAC name is 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
PubChem CID58877044
Molecular FormulaC28H24ClF4N7O2
Molecular Weight601.99 g/mol
Exact Mass601.16
IUPAC Name5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
SMILESCc1cc(Cl)cc(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H24ClF4N7O2/c1-16-8-17(11-20(29)9-16)18-10-19(28(31,32)33)13-22(12-18)36-21-2-3-24(34-14-21)26(41)38-39-27-35-15-23(30)25(37-27)40-4-6-42-7-5-40/h2-3,8-15,36H,4-7H2,1H3,(H,38,41)(H,35,37,39)
InChIKeyJTTFKRWPMSEPNS-UHFFFAOYSA-N
XLogP6.00
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.99
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 58877044) is 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is Cc1cc(Cl)cc(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is JTTFKRWPMSEPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N7O2/c1-16-8-17(11-20(29)9-16)18-10-19(28(31,32)33)13-22(12-18)36-21-2-3-24(34-14-21)26(41)38-39-27-35-15-23(30)25(37-27)40-4-6-42-7-5-40/h2-3,8-15,36H,4-7H2,1H3,(H,38,41)(H,35,37,39).
What are the key properties of 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 601.99 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 58877044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).