3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine

C36H34FN5O2S — CID 90030610

IUPAC3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cccc(CC5CCNCC5)c4)cnc32)cc1
InChIInChI=1S/C36H34FN5O2S/c1-25-8-10-33(11-9-25)45(43,44)42-24-35(31-21-40-41(23-31)22-28-5-3-7-32(37)18-28)34-19-30(20-39-36(34)42)29-6-2-4-27(17-29)16-26-12-14-38-15-13-26/h2-11,17-21,23-24,26,38H,12-16,22H2,1H3
InChIKeySCKGDYYJXJYFND-UHFFFAOYSA-N
MW619.77 g/mol
LogP6.84
Rot. Bonds8

About 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 90030610) has the molecular formula C36H34FN5O2S and a molecular weight of 619.77 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID90030610
Molecular FormulaC36H34FN5O2S
Molecular Weight619.77 g/mol
Exact Mass619.24
IUPAC Name3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cccc(CC5CCNCC5)c4)cnc32)cc1
InChIInChI=1S/C36H34FN5O2S/c1-25-8-10-33(11-9-25)45(43,44)42-24-35(31-21-40-41(23-31)22-28-5-3-7-32(37)18-28)34-19-30(20-39-36(34)42)29-6-2-4-27(17-29)16-26-12-14-38-15-13-26/h2-11,17-21,23-24,26,38H,12-16,22H2,1H3
InChIKeySCKGDYYJXJYFND-UHFFFAOYSA-N
XLogP6.84
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide
CID 118664598
4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
CID 118664623
4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide
CID 118664739
4-[6-[6-(1-Piperazinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664846
4-[6-[4-(1-Amino-1-methylethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664858
4-[6-[4-(1-Pyrrolidinylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664891
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118665005
4-[6-[4-(4-Piperidinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118665074
4-[6-[4-(1-Aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118665087
Alk2-IN-2
CID 138454752

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine (CID 90030610) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4cccc(CC5CCNCC5)c4)cnc32)cc1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is SCKGDYYJXJYFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O2S/c1-25-8-10-33(11-9-25)45(43,44)42-24-35(31-21-40-41(23-31)22-28-5-3-7-32(37)18-28)34-19-30(20-39-36(34)42)29-6-2-4-27(17-29)16-26-12-14-38-15-13-26/h2-11,17-21,23-24,26,38H,12-16,22H2,1H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 619.77 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-[3-(piperidin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90030610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).