6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide

C29H26F4N6O3 — CID 127040232

IUPAC6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)nc1
InChIInChI=1S/C29H26F4N6O3/c1-18-2-3-19(17-39-10-12-41-13-11-39)14-24(18)36-27(40)21-6-9-25(34-15-21)37-28-35-16-23(30)26(38-28)20-4-7-22(8-5-20)42-29(31,32)33/h2-9,14-16H,10-13,17H2,1H3,(H,36,40)(H,34,35,37,38)
InChIKeyWSGHBFNYLRGHOG-UHFFFAOYSA-N
MW582.56 g/mol
LogP5.71
Rot. Bonds8

About 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide

6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide (PubChem CID 127040232) has the molecular formula C29H26F4N6O3 and a molecular weight of 582.56 g/mol. Its IUPAC name is 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
PubChem CID127040232
Molecular FormulaC29H26F4N6O3
Molecular Weight582.56 g/mol
Exact Mass582.20
IUPAC Name6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)nc1
InChIInChI=1S/C29H26F4N6O3/c1-18-2-3-19(17-39-10-12-41-13-11-39)14-24(18)36-27(40)21-6-9-25(34-15-21)37-28-35-16-23(30)26(38-28)20-4-7-22(8-5-20)42-29(31,32)33/h2-9,14-16H,10-13,17H2,1H3,(H,36,40)(H,34,35,37,38)
InChIKeyWSGHBFNYLRGHOG-UHFFFAOYSA-N
XLogP5.71
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide (CID 127040232) is 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)nc1.
What is the InChIKey of 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is WSGHBFNYLRGHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O3/c1-18-2-3-19(17-39-10-12-41-13-11-39)14-24(18)36-27(40)21-6-9-25(34-15-21)37-28-35-16-23(30)26(38-28)20-4-7-22(8-5-20)42-29(31,32)33/h2-9,14-16H,10-13,17H2,1H3,(H,36,40)(H,34,35,37,38).
What are the key properties of 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 582.56 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 127040232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).