N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C22H21F4N7O2 — CID 58876868

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F4N7O2/c1-13-17(29-15-4-2-3-14(11-15)22(24,25)26)5-6-18(28-13)20(34)31-32-21-27-12-16(23)19(30-21)33-7-9-35-10-8-33/h2-6,11-12,29H,7-10H2,1H3,(H,31,34)(H,27,30,32)
InChIKeyIUIGEWMHNUJAPC-UHFFFAOYSA-N
MW491.45 g/mol
LogP3.68
Rot. Bonds6

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876868) has the molecular formula C22H21F4N7O2 and a molecular weight of 491.45 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID58876868
Molecular FormulaC22H21F4N7O2
Molecular Weight491.45 g/mol
Exact Mass491.17
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F4N7O2/c1-13-17(29-15-4-2-3-14(11-15)22(24,25)26)5-6-18(28-13)20(34)31-32-21-27-12-16(23)19(30-21)33-7-9-35-10-8-33/h2-6,11-12,29H,7-10H2,1H3,(H,31,34)(H,27,30,32)
InChIKeyIUIGEWMHNUJAPC-UHFFFAOYSA-N
XLogP3.68
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.68
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 N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58876868) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is Cc1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is IUIGEWMHNUJAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7O2/c1-13-17(29-15-4-2-3-14(11-15)22(24,25)26)5-6-18(28-13)20(34)31-32-21-27-12-16(23)19(30-21)33-7-9-35-10-8-33/h2-6,11-12,29H,7-10H2,1H3,(H,31,34)(H,27,30,32).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 491.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-6-methyl-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).