1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol

C28H32ClF3N10O2 — CID 135341891

IUPAC1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CC5(C4)CN(CC(C)(C)O)C5)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C28H32ClF3N10O2/c1-17(11-41-16-35-38-39-41)44-23-6-18(4-5-21(23)29)19-9-33-25(34-10-19)36-22-12-42(37-24(22)28(30,31)32)20-7-27(8-20)14-40(15-27)13-26(2,3)43/h4-6,9-10,12,16-17,20,43H,7-8,11,13-15H2,1-3H3,(H,33,34,36)
InChIKeyMNIXFPJTOHARAF-UHFFFAOYSA-N
MW633.08 g/mol
LogP4.62
Rot. Bonds10

About 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol

1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol (PubChem CID 135341891) has the molecular formula C28H32ClF3N10O2 and a molecular weight of 633.08 g/mol. Its IUPAC name is 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
PubChem CID135341891
Molecular FormulaC28H32ClF3N10O2
Molecular Weight633.08 g/mol
Exact Mass632.24
IUPAC Name1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CC5(C4)CN(CC(C)(C)O)C5)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C28H32ClF3N10O2/c1-17(11-41-16-35-38-39-41)44-23-6-18(4-5-21(23)29)19-9-33-25(34-10-19)36-22-12-42(37-24(22)28(30,31)32)20-7-27(8-20)14-40(15-27)13-26(2,3)43/h4-6,9-10,12,16-17,20,43H,7-8,11,13-15H2,1-3H3,(H,33,34,36)
InChIKeyMNIXFPJTOHARAF-UHFFFAOYSA-N
XLogP4.62
TPSA131.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.08
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol (CID 135341891) is 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CC5(C4)CN(CC(C)(C)O)C5)nc3C(F)(F)F)nc2)ccc1Cl.
What is the InChIKey of 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol?
The InChIKey is MNIXFPJTOHARAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N10O2/c1-17(11-41-16-35-38-39-41)44-23-6-18(4-5-21(23)29)19-9-33-25(34-10-19)36-22-12-42(37-24(22)28(30,31)32)20-7-27(8-20)14-40(15-27)13-26(2,3)43/h4-6,9-10,12,16-17,20,43H,7-8,11,13-15H2,1-3H3,(H,33,34,36).
What are the key properties of 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol?
1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol has a molecular weight of 633.08 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 135341891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).