benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C33H39F2N9O5 — CID 167439987

IUPACbenzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OCc6ccccc6)CC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C33H39F2N9O5/c1-33(2,3)49-32(47)41-12-9-23(10-13-41)44-20-25(27(39-44)28(34)35)37-30(45)24-19-36-43-14-11-26(38-29(24)43)40-15-17-42(18-16-40)31(46)48-21-22-7-5-4-6-8-22/h4-8,11,14,19-20,23,28H,9-10,12-13,15-18,21H2,1-3H3,(H,37,45)
InChIKeyYGOBYVXKXLMVGB-UHFFFAOYSA-N
MW679.73 g/mol
LogP5.15
Rot. Bonds7

About benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 167439987) has the molecular formula C33H39F2N9O5 and a molecular weight of 679.73 g/mol. Its IUPAC name is benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID167439987
Molecular FormulaC33H39F2N9O5
Molecular Weight679.73 g/mol
Exact Mass679.30
IUPAC Namebenzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OCc6ccccc6)CC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C33H39F2N9O5/c1-33(2,3)49-32(47)41-12-9-23(10-13-41)44-20-25(27(39-44)28(34)35)37-30(45)24-19-36-43-14-11-26(38-29(24)43)40-15-17-42(18-16-40)31(46)48-21-22-7-5-4-6-8-22/h4-8,11,14,19-20,23,28H,9-10,12-13,15-18,21H2,1-3H3,(H,37,45)
InChIKeyYGOBYVXKXLMVGB-UHFFFAOYSA-N
XLogP5.15
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

Ethyl 4-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 68357972
2-Fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 90272157
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
US10640495, Example I-370
CID 135226374
N-(6-(4-(2,2-Difluoroethyl)piperazin-1-yl)-2,2-dimethyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137347552
US10189836, Example 1
CID 129269480
Ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 162651140
N-(1-benzyl-1H-pyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5128646
Preparation of (R)-1-(2,5-difluoropyridin-3-yl)ethyl (1-methyl-4-(6-methyl-5-(2-(trifluoromethyl)pyrimidine-5-carboxamido)pyridin-2-yl)-1H-1,2,3-triazol-5-yl)carbamate
CID 162377510
Preparation of (R)-1-(2-fluoropyridin-3-yl)ethyl (4-(5-(2-(difluoromethyl)pyrimidine-5-carboxamido)pyrazin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 162377539
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377566
Preparation of (R)-1-(2-fluoropyridin-3-yl)ethyl (1-methyl-4-(5-(2-(trifluoromethyl)pyrimidine-5-carboxamido)pyrazin-2-yl)-1H-1,2,3-triazol-5-yl)carbamate
CID 162377627

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 167439987) is benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OCc6ccccc6)CC5)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is YGOBYVXKXLMVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N9O5/c1-33(2,3)49-32(47)41-12-9-23(10-13-41)44-20-25(27(39-44)28(34)35)37-30(45)24-19-36-43-14-11-26(38-29(24)43)40-15-17-42(18-16-40)31(46)48-21-22-7-5-4-6-8-22/h4-8,11,14,19-20,23,28H,9-10,12-13,15-18,21H2,1-3H3,(H,37,45).
What are the key properties of benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 679.73 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167439987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).