3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C25H27F2N5O3S — CID 90221198

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(F)cc(F)c5OC)c4c3)cn2)CC1
InChIInChI=1S/C25H27F2N5O3S/c1-3-8-36(33,34)31-6-4-19(5-7-31)32-15-17(13-30-32)16-9-21-22(14-29-25(21)28-12-16)20-10-18(26)11-23(27)24(20)35-2/h9-15,19H,3-8H2,1-2H3,(H,28,29)
InChIKeyRKBOHDUJLWJHMJ-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.76
Rot. Bonds7

About 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90221198) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90221198
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(F)cc(F)c5OC)c4c3)cn2)CC1
InChIInChI=1S/C25H27F2N5O3S/c1-3-8-36(33,34)31-6-4-19(5-7-31)32-15-17(13-30-32)16-9-21-22(14-29-25(21)28-12-16)20-10-18(26)11-23(27)24(20)35-2/h9-15,19H,3-8H2,1-2H3,(H,28,29)
InChIKeyRKBOHDUJLWJHMJ-UHFFFAOYSA-N
XLogP4.76
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90412625
3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 146274585
3-(2-methoxyphenyl)-N-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]-2H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 162663234
3-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 166626239
4-[(3S)-3-fluoropyrrolidin-1-yl]-5-(2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89914342
4-(4-fluoropiperidin-1-yl)-5-(2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89914781
5-(5-fluoro-2-methoxyphenyl)-4-(4-fluoropiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89914787
5-(5-fluoro-2-methoxyphenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 89914954
5-(5-fluoro-2-methoxyphenyl)-4-(3-fluoropiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89915037
4-(5-fluoro-2-methoxyphenyl)-2-[2-(2-methoxyethylsulfonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90412224
5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-[2-(methylsulfonyl)-1,2,3,3a,4,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90412270
4-(5-fluoro-2-methoxyphenyl)-2-[8-(methylsulfonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90412762

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90221198) is 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(F)cc(F)c5OC)c4c3)cn2)CC1.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RKBOHDUJLWJHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-3-8-36(33,34)31-6-4-19(5-7-31)32-15-17(13-30-32)16-9-21-22(14-29-25(21)28-12-16)20-10-18(26)11-23(27)24(20)35-2/h9-15,19H,3-8H2,1-2H3,(H,28,29).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 515.59 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90221198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).