[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol

C28H31ClF4N6O — CID 59168282

IUPAC[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESC[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C28H31ClF4N6O/c1-17-5-3-4-8-39(17)27-35-24(20-6-7-23(30)22(29)12-20)13-25(36-27)38-10-9-37(15-18(38)2)26-21(28(31,32)33)11-19(16-40)14-34-26/h6-7,11-14,17-18,40H,3-5,8-10,15-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyWDWYXFDMQZIOHE-ZWKOTPCHSA-N
MW579.04 g/mol
LogP5.94
Rot. Bonds5

About [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol

[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 59168282) has the molecular formula C28H31ClF4N6O and a molecular weight of 579.04 g/mol. Its IUPAC name is [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID59168282
Molecular FormulaC28H31ClF4N6O
Molecular Weight579.04 g/mol
Exact Mass578.22
IUPAC Name[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESC[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1
InChIInChI=1S/C28H31ClF4N6O/c1-17-5-3-4-8-39(17)27-35-24(20-6-7-23(30)22(29)12-20)13-25(36-27)38-10-9-37(15-18(38)2)26-21(28(31,32)33)11-19(16-40)14-34-26/h6-7,11-14,17-18,40H,3-5,8-10,15-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyWDWYXFDMQZIOHE-ZWKOTPCHSA-N
XLogP5.94
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.04
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol (CID 59168282) is [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol is C[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCC[C@@H]2C)n1.
What is the InChIKey of [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is WDWYXFDMQZIOHE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H31ClF4N6O/c1-17-5-3-4-8-39(17)27-35-24(20-6-7-23(30)22(29)12-20)13-25(36-27)38-10-9-37(15-18(38)2)26-21(28(31,32)33)11-19(16-40)14-34-26/h6-7,11-14,17-18,40H,3-5,8-10,15-16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
[6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 579.04 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 59168282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).