benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C34H41F2N9O5 — CID 171572355

IUPACbenzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccn3ncc(C(=O)Nc4cn(C5CCN(C(=O)OCc6ccccc6)CC5)nc4C(F)F)c3n2)C1
InChIInChI=1S/C34H41F2N9O5/c1-34(2,3)50-32(47)38-23-10-7-14-43(19-23)27-13-17-44-30(40-27)25(18-37-44)31(46)39-26-20-45(41-28(26)29(35)36)24-11-15-42(16-12-24)33(48)49-21-22-8-5-4-6-9-22/h4-6,8-9,13,17-18,20,23-24,29H,7,10-12,14-16,19,21H2,1-3H3,(H,38,47)(H,39,46)/t23-/m0/s1
InChIKeyAODSEWUXFQDOSK-QHCPKHFHSA-N
MW693.76 g/mol
LogP5.58
Rot. Bonds8

About benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate

benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171572355) has the molecular formula C34H41F2N9O5 and a molecular weight of 693.76 g/mol. Its IUPAC name is benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID171572355
Molecular FormulaC34H41F2N9O5
Molecular Weight693.76 g/mol
Exact Mass693.32
IUPAC Namebenzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccn3ncc(C(=O)Nc4cn(C5CCN(C(=O)OCc6ccccc6)CC5)nc4C(F)F)c3n2)C1
InChIInChI=1S/C34H41F2N9O5/c1-34(2,3)50-32(47)38-23-10-7-14-43(19-23)27-13-17-44-30(40-27)25(18-37-44)31(46)39-26-20-45(41-28(26)29(35)36)24-11-15-42(16-12-24)33(48)49-21-22-8-5-4-6-9-22/h4-6,8-9,13,17-18,20,23-24,29H,7,10-12,14-16,19,21H2,1-3H3,(H,38,47)(H,39,46)/t23-/m0/s1
InChIKeyAODSEWUXFQDOSK-QHCPKHFHSA-N
XLogP5.58
TPSA148.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 171572355) is benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccn3ncc(C(=O)Nc4cn(C5CCN(C(=O)OCc6ccccc6)CC5)nc4C(F)F)c3n2)C1.
What is the InChIKey of benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AODSEWUXFQDOSK-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H41F2N9O5/c1-34(2,3)50-32(47)38-23-10-7-14-43(19-23)27-13-17-44-30(40-27)25(18-37-44)31(46)39-26-20-45(41-28(26)29(35)36)24-11-15-42(16-12-24)33(48)49-21-22-8-5-4-6-9-22/h4-6,8-9,13,17-18,20,23-24,29H,7,10-12,14-16,19,21H2,1-3H3,(H,38,47)(H,39,46)/t23-/m0/s1.
What are the key properties of benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 693.76 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171572355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).