tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate

C27H31F2N5O2 — CID 170925726

IUPACtert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate
SMILESC[C@H]1N(c2nc3c(c(-c4ccc(F)cc4F)c2C#N)CCNC3)CCC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H31F2N5O2/c1-16-27(14-33(15-27)25(35)36-26(2,3)4)8-10-34(16)24-20(12-30)23(18-6-5-17(28)11-21(18)29)19-7-9-31-13-22(19)32-24/h5-6,11,16,31H,7-10,13-15H2,1-4H3/t16-/m1/s1
InChIKeyQNBVUBMOLINGKC-MRXNPFEDSA-N
MW495.57 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate

tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170925726) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate
PubChem CID170925726
Molecular FormulaC27H31F2N5O2
Molecular Weight495.57 g/mol
Exact Mass495.24
IUPAC Nametert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate
SMILESC[C@H]1N(c2nc3c(c(-c4ccc(F)cc4F)c2C#N)CCNC3)CCC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H31F2N5O2/c1-16-27(14-33(15-27)25(35)36-26(2,3)4)8-10-34(16)24-20(12-30)23(18-6-5-17(28)11-21(18)29)19-7-9-31-13-22(19)32-24/h5-6,11,16,31H,7-10,13-15H2,1-4H3/t16-/m1/s1
InChIKeyQNBVUBMOLINGKC-MRXNPFEDSA-N
XLogP4.38
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 167037193
tert-butyl 4-(2,5-difluorobenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 139511949
tert-butyl (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740166
tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-2-oxo-12-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156507349
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile
CID 174192005
tert-butyl 7-cyano-6-[(4-fluorophenyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707065
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
tert-butyl 3-(5-fluoro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 166158070
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
tert-butyl (3S)-4-[(12S)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156520994

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate (CID 170925726) is tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate is C[C@H]1N(c2nc3c(c(-c4ccc(F)cc4F)c2C#N)CCNC3)CCC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is QNBVUBMOLINGKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-16-27(14-33(15-27)25(35)36-26(2,3)4)8-10-34(16)24-20(12-30)23(18-6-5-17(28)11-21(18)29)19-7-9-31-13-22(19)32-24/h5-6,11,16,31H,7-10,13-15H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 495.57 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-6-[3-cyano-4-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl]-5-methyl-2,6-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170925726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).