tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate

C27H23ClF5N5O2 — CID 175309532

IUPACtert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3nc(-c4cccc5cccc(F)c45)c(F)cc23)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C27H23ClF5N5O2/c1-26(2,3)40-25(39)37-10-11-38(19(13-37)27(31,32)33)23-16-12-18(30)21(34-22(16)35-24(28)36-23)15-8-4-6-14-7-5-9-17(29)20(14)15/h4-9,12,19H,10-11,13H2,1-3H3/t19-/m1/s1
InChIKeyUTNBXAVRXKRKLF-LJQANCHMSA-N
MW579.96 g/mol
LogP6.76
Rot. Bonds2

About tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 175309532) has the molecular formula C27H23ClF5N5O2 and a molecular weight of 579.96 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID175309532
Molecular FormulaC27H23ClF5N5O2
Molecular Weight579.96 g/mol
Exact Mass579.15
IUPAC Nametert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3nc(-c4cccc5cccc(F)c45)c(F)cc23)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C27H23ClF5N5O2/c1-26(2,3)40-25(39)37-10-11-38(19(13-37)27(31,32)33)23-16-12-18(30)21(34-22(16)35-24(28)36-23)15-8-4-6-14-7-5-9-17(29)20(14)15/h4-9,12,19H,10-11,13H2,1-3H3/t19-/m1/s1
InChIKeyUTNBXAVRXKRKLF-LJQANCHMSA-N
XLogP6.76
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.96
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344994
tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167137013
(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97176306
tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088617
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
tert-butyl 4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 174240967
tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine
CID 154644133
tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 156836353
tert-butyl 4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644566
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138721304
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate (CID 175309532) is tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3nc(-c4cccc5cccc(F)c45)c(F)cc23)[C@@H](C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is UTNBXAVRXKRKLF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H23ClF5N5O2/c1-26(2,3)40-25(39)37-10-11-38(19(13-37)27(31,32)33)23-16-12-18(30)21(34-22(16)35-24(28)36-23)15-8-4-6-14-7-5-9-17(29)20(14)15/h4-9,12,19H,10-11,13H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 579.96 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175309532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).