5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile

C23H22F3N5O2 — CID 177315245

IUPAC5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c2c1cc(N1CCOCC1)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H22F3N5O2/c1-13(15-4-3-5-16(19(15)24)21(25)26)29-22-17-10-18(31-6-8-33-9-7-31)23(32)30(2)20(17)14(11-27)12-28-22/h3-5,10,12-13,21H,6-9H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyRDAHHVKJPITLMY-CYBMUJFWSA-N
MW457.46 g/mol
LogP3.89
Rot. Bonds5

About 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile

5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile (PubChem CID 177315245) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile.

Molecular Properties

Compound Name5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile
PubChem CID177315245
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c2c1cc(N1CCOCC1)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H22F3N5O2/c1-13(15-4-3-5-16(19(15)24)21(25)26)29-22-17-10-18(31-6-8-33-9-7-31)23(32)30(2)20(17)14(11-27)12-28-22/h3-5,10,12-13,21H,6-9H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyRDAHHVKJPITLMY-CYBMUJFWSA-N
XLogP3.89
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyrimidin-7-one
CID 162475447
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one
CID 158048478
(5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one
CID 170027576
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 176827419
1-methyl-5-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-oxo-1,6-naphthyridine-8-carbonitrile
CID 177315305
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide
CID 170630178
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 171362562
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686931
8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[[(3R)-4-methylmorpholin-3-yl]methyl]pyrrolo[3,2-g]phthalazin-2-one
CID 167310903

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile?
The IUPAC name of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile (CID 177315245) is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile.
What is the SMILES notation for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile?
The canonical SMILES for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile is C[C@@H](Nc1ncc(C#N)c2c1cc(N1CCOCC1)c(=O)n2C)c1cccc(C(F)F)c1F.
What is the InChIKey of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile?
The InChIKey is RDAHHVKJPITLMY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-13(15-4-3-5-16(19(15)24)21(25)26)29-22-17-10-18(31-6-8-33-9-7-31)23(32)30(2)20(17)14(11-27)12-28-22/h3-5,10,12-13,21H,6-9H2,1-2H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile?
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile has a molecular weight of 457.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile is sourced from PubChem (CID 177315245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).