tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

C32H41F2N9O4 — CID 166061371

IUPACtert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)F)ccn3)nc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n1)C2
InChIInChI=1S/C32H41F2N9O4/c1-21(44)40-13-8-32(9-14-40)19-42(20-32)27-16-26(37-25-15-24(5-10-35-25)46-29(33)34)38-28(39-27)22-17-36-43(18-22)23-6-11-41(12-7-23)30(45)47-31(2,3)4/h5,10,15-18,23,29H,6-9,11-14,19-20H2,1-4H3,(H,35,37,38,39)
InChIKeyKBCQXEZSAQPREI-UHFFFAOYSA-N
MW653.74 g/mol
LogP5.10
Rot. Bonds7

About tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 166061371) has the molecular formula C32H41F2N9O4 and a molecular weight of 653.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID166061371
Molecular FormulaC32H41F2N9O4
Molecular Weight653.74 g/mol
Exact Mass653.32
IUPAC Nametert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)F)ccn3)nc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n1)C2
InChIInChI=1S/C32H41F2N9O4/c1-21(44)40-13-8-32(9-14-40)19-42(20-32)27-16-26(37-25-15-24(5-10-35-25)46-29(33)34)38-28(39-27)22-17-36-43(18-22)23-6-11-41(12-7-23)30(45)47-31(2,3)4/h5,10,15-18,23,29H,6-9,11-14,19-20H2,1-4H3,(H,35,37,38,39)
InChIKeyKBCQXEZSAQPREI-UHFFFAOYSA-N
XLogP5.10
TPSA130.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 166061371) is tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)F)ccn3)nc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n1)C2.
What is the InChIKey of tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KBCQXEZSAQPREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N9O4/c1-21(44)40-13-8-32(9-14-40)19-42(20-32)27-16-26(37-25-15-24(5-10-35-25)46-29(33)34)38-28(39-27)22-17-36-43(18-22)23-6-11-41(12-7-23)30(45)47-31(2,3)4/h5,10,15-18,23,29H,6-9,11-14,19-20H2,1-4H3,(H,35,37,38,39).
What are the key properties of tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 653.74 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-[[4-(difluoromethoxy)-2-pyridinyl]amino]pyrimidin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166061371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).