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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Related Compounds

CID 166101565
CID 166101565
[(2R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-2-yl]methanol
CID 166101759
4-Chloro-6-[1-(difluoromethyl)-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101792
1-[2-[2-[[3-(2-Amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol
CID 166101829
[(2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-2-yl]methanol
CID 166101912
[(3S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol
CID 166101959
US20240239774, Example 125
CID 166101439
US20240239774, Example 91
CID 166101455
US20240239774, Example 109
CID 166101482
US20240239774, Example 124
CID 166101495
US20240239774, Example 86
CID 166101535
US20240239774, Example 81
CID 166101700

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).