2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone

C39H37FN6O3S — CID 90030117

IUPAC2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CC6CC6)CC5)cc4)cnc32)cc1
InChIInChI=1S/C39H37FN6O3S/c1-27-5-13-35(14-6-27)50(48,49)46-26-37(32-23-42-45(25-32)24-29-3-2-4-33(40)19-29)36-21-31(22-41-39(36)46)30-9-11-34(12-10-30)43-15-17-44(18-16-43)38(47)20-28-7-8-28/h2-6,9-14,19,21-23,25-26,28H,7-8,15-18,20,24H2,1H3
InChIKeyIDRBTUGVZPPFNX-UHFFFAOYSA-N
MW688.83 g/mol
LogP6.75
Rot. Bonds9

About 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone

2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 90030117) has the molecular formula C39H37FN6O3S and a molecular weight of 688.83 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone
PubChem CID90030117
Molecular FormulaC39H37FN6O3S
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CC6CC6)CC5)cc4)cnc32)cc1
InChIInChI=1S/C39H37FN6O3S/c1-27-5-13-35(14-6-27)50(48,49)46-26-37(32-23-42-45(25-32)24-29-3-2-4-33(40)19-29)36-21-31(22-41-39(36)46)30-9-11-34(12-10-30)43-15-17-44(18-16-43)38(47)20-28-7-8-28/h2-6,9-14,19,21-23,25-26,28H,7-8,15-18,20,24H2,1H3
InChIKeyIDRBTUGVZPPFNX-UHFFFAOYSA-N
XLogP6.75
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone (CID 90030117) is 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(C(=O)CC6CC6)CC5)cc4)cnc32)cc1.
What is the InChIKey of 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is IDRBTUGVZPPFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN6O3S/c1-27-5-13-35(14-6-27)50(48,49)46-26-37(32-23-42-45(25-32)24-29-3-2-4-33(40)19-29)36-21-31(22-41-39(36)46)30-9-11-34(12-10-30)43-15-17-44(18-16-43)38(47)20-28-7-8-28/h2-6,9-14,19,21-23,25-26,28H,7-8,15-18,20,24H2,1H3.
What are the key properties of 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone?
2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 688.83 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90030117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).