4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C30H32ClF3N6O3 — CID 154636154

IUPAC4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1ncc(-c2[nH]cc(-c3cccc(OCCN4CC5(COC5)C4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C30H32ClF3N6O3/c1-28(2,41)7-10-40-26(30(32,33)34)21(14-38-40)25-23(27-35-8-4-9-36-27)20(13-37-25)19-5-3-6-22(24(19)31)43-12-11-39-15-29(16-39)17-42-18-29/h3-6,8-9,13-14,37,41H,7,10-12,15-18H2,1-2H3
InChIKeySUQWEWDYJLIVJG-UHFFFAOYSA-N
MW617.07 g/mol
LogP5.55
Rot. Bonds10

About 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636154) has the molecular formula C30H32ClF3N6O3 and a molecular weight of 617.07 g/mol. Its IUPAC name is 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
PubChem CID154636154
Molecular FormulaC30H32ClF3N6O3
Molecular Weight617.07 g/mol
Exact Mass616.22
IUPAC Name4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1ncc(-c2[nH]cc(-c3cccc(OCCN4CC5(COC5)C4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C30H32ClF3N6O3/c1-28(2,41)7-10-40-26(30(32,33)34)21(14-38-40)25-23(27-35-8-4-9-36-27)20(13-37-25)19-5-3-6-22(24(19)31)43-12-11-39-15-29(16-39)17-42-18-29/h3-6,8-9,13-14,37,41H,7,10-12,15-18H2,1-2H3
InChIKeySUQWEWDYJLIVJG-UHFFFAOYSA-N
XLogP5.55
TPSA101.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.07
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636154) is 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1ncc(-c2[nH]cc(-c3cccc(OCCN4CC5(COC5)C4)c3Cl)c2-c2ncccn2)c1C(F)(F)F.
What is the InChIKey of 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is SUQWEWDYJLIVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N6O3/c1-28(2,41)7-10-40-26(30(32,33)34)21(14-38-40)25-23(27-35-8-4-9-36-27)20(13-37-25)19-5-3-6-22(24(19)31)43-12-11-39-15-29(16-39)17-42-18-29/h3-6,8-9,13-14,37,41H,7,10-12,15-18H2,1-2H3.
What are the key properties of 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 617.07 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).