ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C31H32F6N4O5 — CID 87547523

IUPACethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)c1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(OC)nc32)c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H32F6N4O5/c1-5-22-15-23(26-24(8-9-25(40-26)44-4)41(22)29(43)46-7-3)39-27-18(13-19(16-38-27)28(42)45-6-2)10-17-11-20(30(32,33)34)14-21(12-17)31(35,36)37/h8-9,11-14,16,22-23H,5-7,10,15H2,1-4H3,(H,38,39)/t22-,23+/m1/s1
InChIKeyYJSLGVVHGUSNOO-PKTZIBPZSA-N
MW654.61 g/mol
LogP7.59
Rot. Bonds9

About ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87547523) has the molecular formula C31H32F6N4O5 and a molecular weight of 654.61 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87547523
Molecular FormulaC31H32F6N4O5
Molecular Weight654.61 g/mol
Exact Mass654.23
IUPAC Nameethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)c1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(OC)nc32)c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H32F6N4O5/c1-5-22-15-23(26-24(8-9-25(40-26)44-4)41(22)29(43)46-7-3)39-27-18(13-19(16-38-27)28(42)45-6-2)10-17-11-20(30(32,33)34)14-21(12-17)31(35,36)37/h8-9,11-14,16,22-23H,5-7,10,15H2,1-4H3,(H,38,39)/t22-,23+/m1/s1
InChIKeyYJSLGVVHGUSNOO-PKTZIBPZSA-N
XLogP7.59
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.61
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

MK-0429
CID 9853559
Nesvategrast
CID 76899969
(S)-3-{3-[3-(7-Hydroxy-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-2-oxo-imidazolidin-1-yl}-3-(6-methoxy-pyridin-3-yl)-propionic acid
CID 10161387
(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 44393621
(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-[3-[(7R)-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 10411605
(S)-3-(6-Methoxy-pyridin-3-yl)-3-[methyl-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoyl)-amino]-propionic acid methyl ester
CID 44266092
(S)-3-{[5-(3-Acetylamino-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-methyl-amino}-3-(6-methoxy-pyridin-3-yl)-propionic acid methyl ester
CID 44266148
(S)-3-(6-Methoxy-pyridin-3-yl)-3-{methyl-[5-(3-vinyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-amino}-propionic acid methyl ester
CID 44266157
(S)-3-{[5-(3-Amino-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-methyl-amino}-3-(6-methoxy-pyridin-3-yl)-propionic acid methyl ester
CID 44266161
(S)-3-(6-Methoxy-pyridin-3-yl)-3-{methyl-[5-(3-methyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-amino}-propionic acid methyl ester
CID 44266189
(S)-3-(6-Methoxy-pyridin-3-yl)-3-{methyl-[5-(3-phenyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-amino}-propionic acid methyl ester
CID 44266208
methyl (3S)-3-[5-[3-(methanesulfonamido)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentanoyl-methylamino]-3-(6-methoxy-3-pyridinyl)propanoate
CID 44266216

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87547523) is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)c1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(OC)nc32)c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is YJSLGVVHGUSNOO-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H32F6N4O5/c1-5-22-15-23(26-24(8-9-25(40-26)44-4)41(22)29(43)46-7-3)39-27-18(13-19(16-38-27)28(42)45-6-2)10-17-11-20(30(32,33)34)14-21(12-17)31(35,36)37/h8-9,11-14,16,22-23H,5-7,10,15H2,1-4H3,(H,38,39)/t22-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 654.61 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87547523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).