4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C29H32ClF3N6O2 — CID 154636148

IUPAC4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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(OCCN4CCCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C29H32ClF3N6O2/c1-28(2,40)9-14-39-26(29(31,32)33)21(18-37-39)25-23(27-34-10-6-11-35-27)20(17-36-25)19-7-5-8-22(24(19)30)41-16-15-38-12-3-4-13-38/h5-8,10-11,17-18,36,40H,3-4,9,12-16H2,1-2H3
InChIKeyVJTIIQWBBLBWQC-UHFFFAOYSA-N
MW589.06 g/mol
LogP6.31
Rot. Bonds10

About 4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636148) has the molecular formula C29H32ClF3N6O2 and a molecular weight of 589.06 g/mol. Its IUPAC name is 4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
PubChem CID154636148
Molecular FormulaC29H32ClF3N6O2
Molecular Weight589.06 g/mol
Exact Mass588.22
IUPAC Name4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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(OCCN4CCCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C29H32ClF3N6O2/c1-28(2,40)9-14-39-26(29(31,32)33)21(18-37-39)25-23(27-34-10-6-11-35-27)20(17-36-25)19-7-5-8-22(24(19)30)41-16-15-38-12-3-4-13-38/h5-8,10-11,17-18,36,40H,3-4,9,12-16H2,1-2H3
InChIKeyVJTIIQWBBLBWQC-UHFFFAOYSA-N
XLogP6.31
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.06
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636148) is 4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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(OCCN4CCCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F.
What is the InChIKey of 4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is VJTIIQWBBLBWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O2/c1-28(2,40)9-14-39-26(29(31,32)33)21(18-37-39)25-23(27-34-10-6-11-35-27)20(17-36-25)19-7-5-8-22(24(19)30)41-16-15-38-12-3-4-13-38/h5-8,10-11,17-18,36,40H,3-4,9,12-16H2,1-2H3.
What are the key properties of 4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 589.06 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).