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

C32H41F3N6O4 — CID 155693829

IUPACtert-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
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2cc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc3c(C4CC4)cnn23)cc(C(F)(F)F)c1
InChIInChI=1S/C32H41F3N6O4/c1-19-13-21(32(33,34)35)15-23(14-19)40(29(43)45-31(5,6)7)26-16-25(38-27-24(20-10-11-20)17-36-41(26)27)37-22-9-8-12-39(18-22)28(42)44-30(2,3)4/h13-17,20,22H,8-12,18H2,1-7H3,(H,37,38)/t22-/m0/s1
InChIKeyOLMMOSSSAVPETO-QFIPXVFZSA-N
MW630.71 g/mol
LogP7.82
Rot. Bonds5

About 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

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 (PubChem CID 155693829) has the molecular formula C32H41F3N6O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155693829
Molecular FormulaC32H41F3N6O4
Molecular Weight630.71 g/mol
Exact Mass630.31
IUPAC Nametert-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
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2cc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc3c(C4CC4)cnn23)cc(C(F)(F)F)c1
InChIInChI=1S/C32H41F3N6O4/c1-19-13-21(32(33,34)35)15-23(14-19)40(29(43)45-31(5,6)7)26-16-25(38-27-24(20-10-11-20)17-36-41(26)27)37-22-9-8-12-39(18-22)28(42)44-30(2,3)4/h13-17,20,22H,8-12,18H2,1-7H3,(H,37,38)/t22-/m0/s1
InChIKeyOLMMOSSSAVPETO-QFIPXVFZSA-N
XLogP7.82
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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
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-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate
CID 155693839
tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
CID 155693808
(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
tert-butyl (3R)-3-[(6-chloro-5-cyclopropylpyridazin-3-yl)amino]piperidine-1-carboxylate
CID 168973467
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 166885100
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N(C(=O)OC(C)(C)C)c2cc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc3c(C4CC4)cnn23)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is OLMMOSSSAVPETO-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H41F3N6O4/c1-19-13-21(32(33,34)35)15-23(14-19)40(29(43)45-31(5,6)7)26-16-25(38-27-24(20-10-11-20)17-36-41(26)27)37-22-9-8-12-39(18-22)28(42)44-30(2,3)4/h13-17,20,22H,8-12,18H2,1-7H3,(H,37,38)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 630.71 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155693829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).