4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol

C32H39F3N4O2 — CID 143024452

IUPAC4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol
SMILESCN1CCN(Cc2ccc3[nH]c(CC(O)(CC(C)(C)C4=C(O)CCC(c5ccccc5)=C4)C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C32H39F3N4O2/c1-30(2,26-17-23(9-12-29(26)40)22-7-5-4-6-8-22)21-31(41,32(33,34)35)19-25-18-28-27(37-25)11-10-24(36-28)20-39-15-13-38(3)14-16-39/h4-8,10-11,17-18,37,40-41H,9,12-16,19-21H2,1-3H3
InChIKeyYQWUMTOHAACSDT-UHFFFAOYSA-N
MW568.68 g/mol
LogP6.25
Rot. Bonds8

About 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol

4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 143024452) has the molecular formula C32H39F3N4O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol
PubChem CID143024452
Molecular FormulaC32H39F3N4O2
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC Name4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol
SMILESCN1CCN(Cc2ccc3[nH]c(CC(O)(CC(C)(C)C4=C(O)CCC(c5ccccc5)=C4)C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C32H39F3N4O2/c1-30(2,26-17-23(9-12-29(26)40)22-7-5-4-6-8-22)21-31(41,32(33,34)35)19-25-18-28-27(37-25)11-10-24(36-28)20-39-15-13-38(3)14-16-39/h4-8,10-11,17-18,37,40-41H,9,12-16,19-21H2,1-3H3
InChIKeyYQWUMTOHAACSDT-UHFFFAOYSA-N
XLogP6.25
TPSA75.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol with MolForge

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Related Compounds

2-[4-hydroxy-2-methyl-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-4-(trifluoromethyl)hexan-2-yl]-4-phenylphenol
CID 143024449
1,1,1-trifluoro-4-methyl-4-phenyl-2-[(3-phenyl-2,7-dihydro-1H-pyrrolo[2,3-c]pyridazin-6-yl)methyl]pentan-2-ol
CID 143024718
1,1,1-trifluoro-2-(1H-indol-2-ylmethyl)-4-methyl-4-pyridin-2-ylpentan-2-ol
CID 10237128
4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol
CID 161388494
2-[4-(6-fluoro-2-methoxycyclohepta-1,4,6-trien-1-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carboxylic acid
CID 143024765
2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide
CID 118723173
2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide
CID 44544091
1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 44545262
3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide
CID 118723176
1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11177563
2-[(4-methylpiperazin-1-yl)methyl]quinoxaline
CID 173270392
2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol
CID 143024604

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol (CID 143024452) is 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol is CN1CCN(Cc2ccc3[nH]c(CC(O)(CC(C)(C)C4=C(O)CCC(c5ccccc5)=C4)C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is YQWUMTOHAACSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O2/c1-30(2,26-17-23(9-12-29(26)40)22-7-5-4-6-8-22)21-31(41,32(33,34)35)19-25-18-28-27(37-25)11-10-24(36-28)20-39-15-13-38(3)14-16-39/h4-8,10-11,17-18,37,40-41H,9,12-16,19-21H2,1-3H3.
What are the key properties of 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol?
4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 568.68 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]pentan-2-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 143024452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).