tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate

C25H28F3N7O2 — CID 176685307

IUPACtert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C25H28F3N7O2/c1-23(2,3)37-22(36)34-10-9-33(13-17(34)25(26,27)28)20-19-21(32-15-31-20)35(14-24(19)6-4-7-24)18-11-16(12-29)5-8-30-18/h5,8,11,15,17H,4,6-7,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyQIARHGWHWMQVHF-KRWDZBQOSA-N
MW515.54 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 176685307) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID176685307
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Nametert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C25H28F3N7O2/c1-23(2,3)37-22(36)34-10-9-33(13-17(34)25(26,27)28)20-19-21(32-15-31-20)35(14-24(19)6-4-7-24)18-11-16(12-29)5-8-30-18/h5,8,11,15,17H,4,6-7,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyQIARHGWHWMQVHF-KRWDZBQOSA-N
XLogP4.30
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

1-Acetyl-4-(2-(3,3-difluoropyrrolidin-1-yl)-6-(4-(trifluoromethyl)pyridin-2-ylamino)pyrimidin-4-yl)piperidine-4-carbonitrile
CID 117685326
Tert-butyl 8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 139344310
tert-butyl N-[5-(3-cyanopyrrol-1-yl)pyrimidin-2-yl]-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]carbamate
CID 68232218
6-(1-Oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 118744632
tert-butyl 2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969291
Tert-butyl 8-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 69546251
methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 71084929
tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71084985
Tert-butyl 4-[5-[6-(6-cyanopyridin-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 90178701
Tert-butyl 5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 117678277
(1S,4S)-tert-butyl 5-(6-(6-amino-5-(trifluoromethyl)pyridin-3-yl)-2-chloropyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 117678278
Tert-butyl 4-cyano-4-(2-(3,3-difluoropyrrolidin-1-yl)-6-(4-(trifluoromethyl)pyridin-2-ylamino)pyrimidin-4-yl)piperidine-1-carboxylat
CID 117685423

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate (CID 176685307) is tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)C[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is QIARHGWHWMQVHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-23(2,3)37-22(36)34-10-9-33(13-17(34)25(26,27)28)20-19-21(32-15-31-20)35(14-24(19)6-4-7-24)18-11-16(12-29)5-8-30-18/h5,8,11,15,17H,4,6-7,9-10,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 515.54 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 176685307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).