benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate

C28H26F3N5O3 — CID 176827402

IUPACbenzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c3c(c(=O)[nH]c2n1)CN(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C28H26F3N5O3/c1-15(18-9-6-10-20(23(18)29)24(30)31)32-25-22-19-11-12-36(28(38)39-14-17-7-4-3-5-8-17)13-21(19)27(37)35-26(22)34-16(2)33-25/h3-10,15,24H,11-14H2,1-2H3,(H2,32,33,34,35,37)/t15-/m1/s1
InChIKeyTZKWLDKHCDYQBR-OAHLLOKOSA-N
MW537.54 g/mol
LogP5.57
Rot. Bonds6

About benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate

benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate (PubChem CID 176827402) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate
PubChem CID176827402
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Namebenzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c3c(c(=O)[nH]c2n1)CN(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C28H26F3N5O3/c1-15(18-9-6-10-20(23(18)29)24(30)31)32-25-22-19-11-12-36(28(38)39-14-17-7-4-3-5-8-17)13-21(19)27(37)35-26(22)34-16(2)33-25/h3-10,15,24H,11-14H2,1-2H3,(H2,32,33,34,35,37)/t15-/m1/s1
InChIKeyTZKWLDKHCDYQBR-OAHLLOKOSA-N
XLogP5.57
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate with MolForge

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Related Compounds

benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 172775217
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(2-fluoroacetyl)-4-hydroxypiperidin-4-yl]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 162383613
benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
CID 166067091
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208
benzyl 5,6,11-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 11003857
benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 137379852
benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86613161
benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167735422
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
CID 138750515
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431479
5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile
CID 175574497

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate?
The IUPAC name of benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate (CID 176827402) is benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate.
What is the SMILES notation for benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate?
The canonical SMILES for benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c3c(c(=O)[nH]c2n1)CN(C(=O)OCc1ccccc1)CC3.
What is the InChIKey of benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate?
The InChIKey is TZKWLDKHCDYQBR-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-15(18-9-6-10-20(23(18)29)24(30)31)32-25-22-19-11-12-36(28(38)39-14-17-7-4-3-5-8-17)13-21(19)27(37)35-26(22)34-16(2)33-25/h3-10,15,24H,11-14H2,1-2H3,(H2,32,33,34,35,37)/t15-/m1/s1.
What are the key properties of benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate?
benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate has a molecular weight of 537.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-6-oxo-5,7,9,10-tetrahydropyrimido[5,4-f][2,7]naphthyridine-8-carboxylate is sourced from PubChem (CID 176827402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).