tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate

C29H30F6N4O4 — CID 147989210

IUPACtert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate
SMILESC[C@H](CNc1ccc2c(=O)c(C(=O)N[C@@H](C3CC3)C(F)(F)F)cn(-c3c(F)cc(F)cc3F)c2n1)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H30F6N4O4/c1-14(9-22(40)43-28(2,3)4)12-36-21-8-7-17-24(41)18(27(42)38-25(15-5-6-15)29(33,34)35)13-39(26(17)37-21)23-19(31)10-16(30)11-20(23)32/h7-8,10-11,13-15,25H,5-6,9,12H2,1-4H3,(H,36,37)(H,38,42)/t14-,25-/m0/s1
InChIKeyIUSNMLWQDIWCTA-SXBQZSJRSA-N
MW612.57 g/mol
LogP5.65
Rot. Bonds9

About tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate

tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate (PubChem CID 147989210) has the molecular formula C29H30F6N4O4 and a molecular weight of 612.57 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate
PubChem CID147989210
Molecular FormulaC29H30F6N4O4
Molecular Weight612.57 g/mol
Exact Mass612.22
IUPAC Nametert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate
SMILESC[C@H](CNc1ccc2c(=O)c(C(=O)N[C@@H](C3CC3)C(F)(F)F)cn(-c3c(F)cc(F)cc3F)c2n1)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H30F6N4O4/c1-14(9-22(40)43-28(2,3)4)12-36-21-8-7-17-24(41)18(27(42)38-25(15-5-6-15)29(33,34)35)13-39(26(17)37-21)23-19(31)10-16(30)11-20(23)32/h7-8,10-11,13-15,25H,5-6,9,12H2,1-4H3,(H,36,37)(H,38,42)/t14-,25-/m0/s1
InChIKeyIUSNMLWQDIWCTA-SXBQZSJRSA-N
XLogP5.65
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.57
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl N-[1-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]propan-2-yl]carbamate
CID 155051245
2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid
CID 135354967
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-[2-hydroxyethyl(methyl)amino]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 135354923
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-oxo-7-(2-oxoimidazolidin-1-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 135354869
(5S)-3-[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-4-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 155224680
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-oxo-7-(5-oxo-4,6-diazaspiro[2.4]heptan-6-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 135354986
7-chloro-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-1-(2,6-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135354811
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 139431801
1-(2-chloro-4,6-difluorophenyl)-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-fluoro-7-[[(2S)-2-hydroxypropyl]-methylamino]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 134359978
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-1-(4-fluoro-2,6-dimethylphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 139431736
N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-1-(4-fluoro-2,6-dimethylphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 134360113
7-chloro-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 134181342

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate (CID 147989210) is tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate is C[C@H](CNc1ccc2c(=O)c(C(=O)N[C@@H](C3CC3)C(F)(F)F)cn(-c3c(F)cc(F)cc3F)c2n1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate?
The InChIKey is IUSNMLWQDIWCTA-SXBQZSJRSA-N. The full InChI is InChI=1S/C29H30F6N4O4/c1-14(9-22(40)43-28(2,3)4)12-36-21-8-7-17-24(41)18(27(42)38-25(15-5-6-15)29(33,34)35)13-39(26(17)37-21)23-19(31)10-16(30)11-20(23)32/h7-8,10-11,13-15,25H,5-6,9,12H2,1-4H3,(H,36,37)(H,38,42)/t14-,25-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate?
tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate has a molecular weight of 612.57 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[6-[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 147989210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).