tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate

C33H44FN7O5 — CID 155693839

IUPACtert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1.CNc1cc(N(C(=O)OC(C)(C)C)c2cc(F)cc(C#N)c2)n2ncc(C3CCC3)c2n1
InChIInChI=1S/C23H25FN6O2.C10H19NO3/c1-23(2,3)32-22(31)29(17-9-14(12-25)8-16(24)10-17)20-11-19(26-4)28-21-18(13-27-30(20)21)15-6-5-7-15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8-11,13,15H,5-7H2,1-4H3,(H,26,28);8,12H,4-7H2,1-3H3
InChIKeyFDYGZRWUXQVLSQ-UHFFFAOYSA-N
MW637.76 g/mol
LogP6.50
Rot. Bonds4

About tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate

tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate (PubChem CID 155693839) has the molecular formula C33H44FN7O5 and a molecular weight of 637.76 g/mol. Its IUPAC name is tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate
PubChem CID155693839
Molecular FormulaC33H44FN7O5
Molecular Weight637.76 g/mol
Exact Mass637.34
IUPAC Nametert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1.CNc1cc(N(C(=O)OC(C)(C)C)c2cc(F)cc(C#N)c2)n2ncc(C3CCC3)c2n1
InChIInChI=1S/C23H25FN6O2.C10H19NO3/c1-23(2,3)32-22(31)29(17-9-14(12-25)8-16(24)10-17)20-11-19(26-4)28-21-18(13-27-30(20)21)15-6-5-7-15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8-11,13,15H,5-7H2,1-4H3,(H,26,28);8,12H,4-7H2,1-3H3
InChIKeyFDYGZRWUXQVLSQ-UHFFFAOYSA-N
XLogP6.50
TPSA145.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
CID 155693808
tert-butyl (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
CID 155693829
3-[[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 155104322
(3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 155104180
(3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
CID 155104297
3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
CID 155104411
tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
CID 155121643
tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 58604288
tert-butyl 3-[7-[3-[(4-fluorobenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
CID 177358706
tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 166529575
tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 166529555
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate (CID 155693839) is tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)C1.CNc1cc(N(C(=O)OC(C)(C)C)c2cc(F)cc(C#N)c2)n2ncc(C3CCC3)c2n1.
What is the InChIKey of tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate?
The InChIKey is FDYGZRWUXQVLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2.C10H19NO3/c1-23(2,3)32-22(31)29(17-9-14(12-25)8-16(24)10-17)20-11-19(26-4)28-21-18(13-27-30(20)21)15-6-5-7-15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8-11,13,15H,5-7H2,1-4H3,(H,26,28);8,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate?
tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate has a molecular weight of 637.76 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 155693839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).