tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate

C30H31F2N9O5 — CID 135200182

IUPACtert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cn2ncc3cc(-c4[nH]ncc4NC(=O)c4cnn5cccnc45)c(OC(F)F)cc32)CC1
InChIInChI=1S/C30H31F2N9O5/c1-30(2,3)46-29(44)39-9-5-17(6-10-39)23(42)16-41-22-12-24(45-28(31)32)19(11-18(22)13-35-41)25-21(15-34-38-25)37-27(43)20-14-36-40-8-4-7-33-26(20)40/h4,7-8,11-15,17,28H,5-6,9-10,16H2,1-3H3,(H,34,38)(H,37,43)
InChIKeyGNTUXNHKHSUWJU-UHFFFAOYSA-N
MW635.63 g/mol
LogP4.54
Rot. Bonds8

About tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate (PubChem CID 135200182) has the molecular formula C30H31F2N9O5 and a molecular weight of 635.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate
PubChem CID135200182
Molecular FormulaC30H31F2N9O5
Molecular Weight635.63 g/mol
Exact Mass635.24
IUPAC Nametert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cn2ncc3cc(-c4[nH]ncc4NC(=O)c4cnn5cccnc45)c(OC(F)F)cc32)CC1
InChIInChI=1S/C30H31F2N9O5/c1-30(2,3)46-29(44)39-9-5-17(6-10-39)23(42)16-41-22-12-24(45-28(31)32)19(11-18(22)13-35-41)25-21(15-34-38-25)37-27(43)20-14-36-40-8-4-7-33-26(20)40/h4,7-8,11-15,17,28H,5-6,9-10,16H2,1-3H3,(H,34,38)(H,37,43)
InChIKeyGNTUXNHKHSUWJU-UHFFFAOYSA-N
XLogP4.54
TPSA161.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate (CID 135200182) is tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Cn2ncc3cc(-c4[nH]ncc4NC(=O)c4cnn5cccnc45)c(OC(F)F)cc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate?
The InChIKey is GNTUXNHKHSUWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N9O5/c1-30(2,3)46-29(44)39-9-5-17(6-10-39)23(42)16-41-22-12-24(45-28(31)32)19(11-18(22)13-35-41)25-21(15-34-38-25)37-27(43)20-14-36-40-8-4-7-33-26(20)40/h4,7-8,11-15,17,28H,5-6,9-10,16H2,1-3H3,(H,34,38)(H,37,43).
What are the key properties of tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate has a molecular weight of 635.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-(difluoromethoxy)-5-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]indazol-1-yl]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 135200182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).