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

C30H35ClF3N7O2 — CID 154636081

IUPAC4-[4-[4-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCN1CCN(CCOc2cccc(-c3c[nH]c(-c4cnn(CCC(C)(C)O)c4C(F)(F)F)c3-c3ncccn3)c2Cl)CC1
InChIInChI=1S/C30H35ClF3N7O2/c1-29(2,42)8-11-41-27(30(32,33)34)22(19-38-41)26-24(28-35-9-5-10-36-28)21(18-37-26)20-6-4-7-23(25(20)31)43-17-16-40-14-12-39(3)13-15-40/h4-7,9-10,18-19,37,42H,8,11-17H2,1-3H3
InChIKeyBVAHHVLRWRQCHT-UHFFFAOYSA-N
MW618.10 g/mol
LogP5.46
Rot. Bonds10

About 4-[4-[4-[2-chloro-3-[2-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636081) has the molecular formula C30H35ClF3N7O2 and a molecular weight of 618.10 g/mol. Its IUPAC name is 4-[4-[4-[2-chloro-3-[2-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
PubChem CID154636081
Molecular FormulaC30H35ClF3N7O2
Molecular Weight618.10 g/mol
Exact Mass617.25
IUPAC Name4-[4-[4-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCN1CCN(CCOc2cccc(-c3c[nH]c(-c4cnn(CCC(C)(C)O)c4C(F)(F)F)c3-c3ncccn3)c2Cl)CC1
InChIInChI=1S/C30H35ClF3N7O2/c1-29(2,42)8-11-41-27(30(32,33)34)22(19-38-41)26-24(28-35-9-5-10-36-28)21(18-37-26)20-6-4-7-23(25(20)31)43-17-16-40-14-12-39(3)13-15-40/h4-7,9-10,18-19,37,42H,8,11-17H2,1-3H3
InChIKeyBVAHHVLRWRQCHT-UHFFFAOYSA-N
XLogP5.46
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.10
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-[2-chloro-3-[2-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636081) is 4-[4-[4-[2-chloro-3-[2-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CN1CCN(CCOc2cccc(-c3c[nH]c(-c4cnn(CCC(C)(C)O)c4C(F)(F)F)c3-c3ncccn3)c2Cl)CC1.
What is the InChIKey of 4-[4-[4-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is BVAHHVLRWRQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N7O2/c1-29(2,42)8-11-41-27(30(32,33)34)22(19-38-41)26-24(28-35-9-5-10-36-28)21(18-37-26)20-6-4-7-23(25(20)31)43-17-16-40-14-12-39(3)13-15-40/h4-7,9-10,18-19,37,42H,8,11-17H2,1-3H3.
What are the key properties of 4-[4-[4-[2-chloro-3-[2-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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 618.10 g/mol, XLogP of 5.46, 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-(4-methylpiperazin-1-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 154636081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).