benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C28H30F2N8O3 — CID 167439956

IUPACbenzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESO=C(c1cn(C2CCNCC2)nc1C(F)F)c1cnn2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc12
InChIInChI=1S/C28H30F2N8O3/c29-26(30)24-22(17-38(34-24)20-6-9-31-10-7-20)25(39)21-16-32-37-11-8-23(33-27(21)37)35-12-14-36(15-13-35)28(40)41-18-19-4-2-1-3-5-19/h1-5,8,11,16-17,20,26,31H,6-7,9-10,12-15,18H2
InChIKeyAZKOJNMKLXIBTE-UHFFFAOYSA-N
MW564.60 g/mol
LogP3.48
Rot. Bonds7

About benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 167439956) has the molecular formula C28H30F2N8O3 and a molecular weight of 564.60 g/mol. Its IUPAC name is benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID167439956
Molecular FormulaC28H30F2N8O3
Molecular Weight564.60 g/mol
Exact Mass564.24
IUPAC Namebenzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESO=C(c1cn(C2CCNCC2)nc1C(F)F)c1cnn2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc12
InChIInChI=1S/C28H30F2N8O3/c29-26(30)24-22(17-38(34-24)20-6-9-31-10-7-20)25(39)21-16-32-37-11-8-23(33-27(21)37)35-12-14-36(15-13-35)28(40)41-18-19-4-2-1-3-5-19/h1-5,8,11,16-17,20,26,31H,6-7,9-10,12-15,18H2
InChIKeyAZKOJNMKLXIBTE-UHFFFAOYSA-N
XLogP3.48
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate
CID 171773699
N-[3-(difluoromethyl)-1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599596
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
CID 139425851
benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate
CID 156613475
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 172587354
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl aziridine-1-carboxylate;silane
CID 158496499
tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate
CID 171773701
tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146599491

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 167439956) is benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is O=C(c1cn(C2CCNCC2)nc1C(F)F)c1cnn2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc12.
What is the InChIKey of benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is AZKOJNMKLXIBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O3/c29-26(30)24-22(17-38(34-24)20-6-9-31-10-7-20)25(39)21-16-32-37-11-8-23(33-27(21)37)35-12-14-36(15-13-35)28(40)41-18-19-4-2-1-3-5-19/h1-5,8,11,16-17,20,26,31H,6-7,9-10,12-15,18H2.
What are the key properties of benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 564.60 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167439956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).