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

C28H29F6N5O4 — CID 155051245

IUPACtert-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
SMILESCC(CNc1ccc2c(=O)c(C(=O)NC(C3CC3)C(F)(F)F)cn(-c3c(F)cc(F)cc3F)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H29F6N5O4/c1-13(36-26(42)43-27(2,3)4)11-35-20-8-7-16-22(40)17(25(41)38-23(14-5-6-14)28(32,33)34)12-39(24(16)37-20)21-18(30)9-15(29)10-19(21)31/h7-10,12-14,23H,5-6,11H2,1-4H3,(H,35,37)(H,36,42)(H,38,41)
InChIKeyRYLUVKCMTLQYEC-UHFFFAOYSA-N
MW613.56 g/mol
LogP5.20
Rot. Bonds8

About 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

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 (PubChem CID 155051245) has the molecular formula C28H29F6N5O4 and a molecular weight of 613.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155051245
Molecular FormulaC28H29F6N5O4
Molecular Weight613.56 g/mol
Exact Mass613.21
IUPAC Nametert-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
SMILESCC(CNc1ccc2c(=O)c(C(=O)NC(C3CC3)C(F)(F)F)cn(-c3c(F)cc(F)cc3F)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H29F6N5O4/c1-13(36-26(42)43-27(2,3)4)11-35-20-8-7-16-22(40)17(25(41)38-23(14-5-6-14)28(32,33)34)12-39(24(16)37-20)21-18(30)9-15(29)10-19(21)31/h7-10,12-14,23H,5-6,11H2,1-4H3,(H,35,37)(H,36,42)(H,38,41)
InChIKeyRYLUVKCMTLQYEC-UHFFFAOYSA-N
XLogP5.20
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CNc1ccc2c(=O)c(C(=O)NC(C3CC3)C(F)(F)F)cn(-c3c(F)cc(F)cc3F)c2n1)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is RYLUVKCMTLQYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N5O4/c1-13(36-26(42)43-27(2,3)4)11-35-20-8-7-16-22(40)17(25(41)38-23(14-5-6-14)28(32,33)34)12-39(24(16)37-20)21-18(30)9-15(29)10-19(21)31/h7-10,12-14,23H,5-6,11H2,1-4H3,(H,35,37)(H,36,42)(H,38,41).
What are the key properties of 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?
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 has a molecular weight of 613.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155051245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).