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

C29H32ClF3N6O3 — CID 154636087

IUPAC4-[4-[4-[2-chloro-3-(2-morpholin-4-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(OCCN4CCOCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C29H32ClF3N6O3/c1-28(2,40)7-10-39-26(29(31,32)33)21(18-37-39)25-23(27-34-8-4-9-35-27)20(17-36-25)19-5-3-6-22(24(19)30)42-16-13-38-11-14-41-15-12-38/h3-6,8-9,17-18,36,40H,7,10-16H2,1-2H3
InChIKeyREOVEDXIWAKSJO-UHFFFAOYSA-N
MW605.06 g/mol
LogP5.55
Rot. Bonds10

About 4-[4-[4-[2-chloro-3-(2-morpholin-4-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-morpholin-4-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636087) has the molecular formula C29H32ClF3N6O3 and a molecular weight of 605.06 g/mol. Its IUPAC name is 4-[4-[4-[2-chloro-3-(2-morpholin-4-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-morpholin-4-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
PubChem CID154636087
Molecular FormulaC29H32ClF3N6O3
Molecular Weight605.06 g/mol
Exact Mass604.22
IUPAC Name4-[4-[4-[2-chloro-3-(2-morpholin-4-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(OCCN4CCOCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C29H32ClF3N6O3/c1-28(2,40)7-10-39-26(29(31,32)33)21(18-37-39)25-23(27-34-8-4-9-35-27)20(17-36-25)19-5-3-6-22(24(19)30)42-16-13-38-11-14-41-15-12-38/h3-6,8-9,17-18,36,40H,7,10-16H2,1-2H3
InChIKeyREOVEDXIWAKSJO-UHFFFAOYSA-N
XLogP5.55
TPSA101.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.06
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-[2-chloro-3-(2-morpholin-4-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-morpholin-4-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-morpholin-4-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636087) is 4-[4-[4-[2-chloro-3-(2-morpholin-4-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-morpholin-4-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-morpholin-4-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(OCCN4CCOCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F.
What is the InChIKey of 4-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is REOVEDXIWAKSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O3/c1-28(2,40)7-10-39-26(29(31,32)33)21(18-37-39)25-23(27-34-8-4-9-35-27)20(17-36-25)19-5-3-6-22(24(19)30)42-16-13-38-11-14-41-15-12-38/h3-6,8-9,17-18,36,40H,7,10-16H2,1-2H3.
What are the key properties of 4-[4-[4-[2-chloro-3-(2-morpholin-4-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-morpholin-4-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 605.06 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-morpholin-4-ylethoxy)phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).