5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide

C26H27F2N5O3 — CID 90456479

IUPAC5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H27F2N5O3/c1-16-4-5-19(32-24(34)17-6-7-30-22(13-17)26(2,27)28)14-20(16)18-12-21(33-8-10-36-11-9-33)23(31-15-18)25(35)29-3/h4-7,12-15H,8-11H2,1-3H3,(H,29,35)(H,32,34)
InChIKeyKWHADXVUCUWEGW-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.01
Rot. Bonds6

About 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide

5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide (PubChem CID 90456479) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide
PubChem CID90456479
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H27F2N5O3/c1-16-4-5-19(32-24(34)17-6-7-30-22(13-17)26(2,27)28)14-20(16)18-12-21(33-8-10-36-11-9-33)23(31-15-18)25(35)29-3/h4-7,12-15H,8-11H2,1-3H3,(H,29,35)(H,32,34)
InChIKeyKWHADXVUCUWEGW-UHFFFAOYSA-N
XLogP4.01
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide?
The IUPAC name of 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide (CID 90456479) is 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide is CNC(=O)c1ncc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide?
The InChIKey is KWHADXVUCUWEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-16-4-5-19(32-24(34)17-6-7-30-22(13-17)26(2,27)28)14-20(16)18-12-21(33-8-10-36-11-9-33)23(31-15-18)25(35)29-3/h4-7,12-15H,8-11H2,1-3H3,(H,29,35)(H,32,34).
What are the key properties of 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide?
5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 90456479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).