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

C29H34ClF3N10O3 — CID 135341914

IUPAC1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)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)nc3OCC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H34ClF3N10O3/c1-18(11-42-17-36-39-40-42)46-24-6-19(4-5-22(24)30)20-9-34-26(35-10-20)37-23-12-43(38-25(23)45-16-29(31,32)33)21-7-28(8-21)14-41(15-28)13-27(2,3)44/h4-6,9-10,12,17-18,21,44H,7-8,11,13-16H2,1-3H3,(H,34,35,37)
InChIKeyVPONJUYFECMEFR-UHFFFAOYSA-N
MW663.11 g/mol
LogP4.54
Rot. Bonds12

About 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol (PubChem CID 135341914) has the molecular formula C29H34ClF3N10O3 and a molecular weight of 663.11 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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
PubChem CID135341914
Molecular FormulaC29H34ClF3N10O3
Molecular Weight663.11 g/mol
Exact Mass662.25
IUPAC Name1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)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)nc3OCC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H34ClF3N10O3/c1-18(11-42-17-36-39-40-42)46-24-6-19(4-5-22(24)30)20-9-34-26(35-10-20)37-23-12-43(38-25(23)45-16-29(31,32)33)21-7-28(8-21)14-41(15-28)13-27(2,3)44/h4-6,9-10,12,17-18,21,44H,7-8,11,13-16H2,1-3H3,(H,34,35,37)
InChIKeyVPONJUYFECMEFR-UHFFFAOYSA-N
XLogP4.54
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol (CID 135341914) is 1-[6-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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)nc3OCC(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-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol?
The InChIKey is VPONJUYFECMEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N10O3/c1-18(11-42-17-36-39-40-42)46-24-6-19(4-5-22(24)30)20-9-34-26(35-10-20)37-23-12-43(38-25(23)45-16-29(31,32)33)21-7-28(8-21)14-41(15-28)13-27(2,3)44/h4-6,9-10,12,17-18,21,44H,7-8,11,13-16H2,1-3H3,(H,34,35,37).
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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol has a molecular weight of 663.11 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 13 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-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 135341914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).