1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol

C35H34FN7O — CID 90033686

IUPAC1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILESCc1ccc(-n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(C)O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C35H34FN7O/c1-24-6-9-31(10-7-24)43-23-33(29-20-39-42(22-29)21-26-4-3-5-30(36)16-26)32-17-28(19-38-35(32)43)27-8-11-34(37-18-27)41-14-12-40(13-15-41)25(2)44/h3-11,16-20,22-23,25,44H,12-15,21H2,1-2H3
InChIKeyVGSVIWKMVHODHW-UHFFFAOYSA-N
MW587.70 g/mol
LogP5.91
Rot. Bonds7

About 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol

1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 90033686) has the molecular formula C35H34FN7O and a molecular weight of 587.70 g/mol. Its IUPAC name is 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol
PubChem CID90033686
Molecular FormulaC35H34FN7O
Molecular Weight587.70 g/mol
Exact Mass587.28
IUPAC Name1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILESCc1ccc(-n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(C)O)CC5)nc4)cnc32)cc1
InChIInChI=1S/C35H34FN7O/c1-24-6-9-31(10-7-24)43-23-33(29-20-39-42(22-29)21-26-4-3-5-30(36)16-26)32-17-28(19-38-35(32)43)27-8-11-34(37-18-27)41-14-12-40(13-15-41)25(2)44/h3-11,16-20,22-23,25,44H,12-15,21H2,1-2H3
InChIKeyVGSVIWKMVHODHW-UHFFFAOYSA-N
XLogP5.91
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol (CID 90033686) is 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol is Cc1ccc(-n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(C)O)CC5)nc4)cnc32)cc1.
What is the InChIKey of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is VGSVIWKMVHODHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O/c1-24-6-9-31(10-7-24)43-23-33(29-20-39-42(22-29)21-26-4-3-5-30(36)16-26)32-17-28(19-38-35(32)43)27-8-11-34(37-18-27)41-14-12-40(13-15-41)25(2)44/h3-11,16-20,22-23,25,44H,12-15,21H2,1-2H3.
What are the key properties of 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 587.70 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 90033686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).