benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C39H49F2N9O3 — CID 167440003

IUPACbenzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESO=C(c1cn(C2CCN(CC3CCC4(CCNCC4)CC3)CC2)nc1C(F)F)c1cnn2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc12
InChIInChI=1S/C39H49F2N9O3/c40-36(41)34-32(26-50(45-34)30-8-17-46(18-9-30)25-28-6-11-39(12-7-28)13-15-42-16-14-39)35(51)31-24-43-49-19-10-33(44-37(31)49)47-20-22-48(23-21-47)38(52)53-27-29-4-2-1-3-5-29/h1-5,10,19,24,26,28,30,36,42H,6-9,11-18,20-23,25,27H2
InChIKeyCKEIUHRQOFVAKV-UHFFFAOYSA-N
MW729.88 g/mol
LogP5.75
Rot. Bonds9

About benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 167440003) has the molecular formula C39H49F2N9O3 and a molecular weight of 729.88 g/mol. Its IUPAC name is benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID167440003
Molecular FormulaC39H49F2N9O3
Molecular Weight729.88 g/mol
Exact Mass729.39
IUPAC Namebenzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESO=C(c1cn(C2CCN(CC3CCC4(CCNCC4)CC3)CC2)nc1C(F)F)c1cnn2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc12
InChIInChI=1S/C39H49F2N9O3/c40-36(41)34-32(26-50(45-34)30-8-17-46(18-9-30)25-28-6-11-39(12-7-28)13-15-42-16-14-39)35(51)31-24-43-49-19-10-33(44-37(31)49)47-20-22-48(23-21-47)38(52)53-27-29-4-2-1-3-5-29/h1-5,10,19,24,26,28,30,36,42H,6-9,11-18,20-23,25,27H2
InChIKeyCKEIUHRQOFVAKV-UHFFFAOYSA-N
XLogP5.75
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 167440003) is benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is O=C(c1cn(C2CCN(CC3CCC4(CCNCC4)CC3)CC2)nc1C(F)F)c1cnn2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc12.
What is the InChIKey of benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is CKEIUHRQOFVAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F2N9O3/c40-36(41)34-32(26-50(45-34)30-8-17-46(18-9-30)25-28-6-11-39(12-7-28)13-15-42-16-14-39)35(51)31-24-43-49-19-10-33(44-37(31)49)47-20-22-48(23-21-47)38(52)53-27-29-4-2-1-3-5-29/h1-5,10,19,24,26,28,30,36,42H,6-9,11-18,20-23,25,27H2.
What are the key properties of benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 729.88 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167440003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).