3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C25H25ClF3N5O — CID 54673594

IUPAC3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCNCC1
InChIInChI=1S/C25H25ClF3N5O/c1-13(22-21(35-25(28)29)4-3-20(27)23(22)26)18-11-32-24-17(18)9-15(10-31-24)19-12-33-34(14(19)2)16-5-7-30-8-6-16/h3-4,9-13,16,25,30H,5-8H2,1-2H3,(H,31,32)/t13-/m0/s1
InChIKeyLGJVIOGSCOYYLB-ZDUSSCGKSA-N
MW503.96 g/mol
LogP6.21
Rot. Bonds6

About 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54673594) has the molecular formula C25H25ClF3N5O and a molecular weight of 503.96 g/mol. Its IUPAC name is 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID54673594
Molecular FormulaC25H25ClF3N5O
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC Name3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCNCC1
InChIInChI=1S/C25H25ClF3N5O/c1-13(22-21(35-25(28)29)4-3-20(27)23(22)26)18-11-32-24-17(18)9-15(10-31-24)19-12-33-34(14(19)2)16-5-7-30-8-6-16/h3-4,9-13,16,25,30H,5-8H2,1-2H3,(H,31,32)/t13-/m0/s1
InChIKeyLGJVIOGSCOYYLB-ZDUSSCGKSA-N
XLogP6.21
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

2-(2-chloro-6-fluorophenyl)-5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 75202944
4-(4-Fluoro-2-methoxyphenyl)-2-(4-piperidinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90412502
3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 146274585
2-(2-chloro-6-fluorophenyl)-5-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 118729988
N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 162644817
3-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 166626239
US9999619, Example 218
CID 67392261
5-(2-methoxyphenyl)-4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89629904
4-[5-(2-chloro-3-fluoro-6-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 89914626
4-(Azetidin-1-yl)-3-[5-(2-chloro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 90005934
4-(5-fluoro-2-methoxyphenyl)-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90411752
4-(5-fluoro-2-methoxyphenyl)-2-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90411847

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 54673594) is 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCNCC1.
What is the InChIKey of 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LGJVIOGSCOYYLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H25ClF3N5O/c1-13(22-21(35-25(28)29)4-3-20(27)23(22)26)18-11-32-24-17(18)9-15(10-31-24)19-12-33-34(14(19)2)16-5-7-30-8-6-16/h3-4,9-13,16,25,30H,5-8H2,1-2H3,(H,31,32)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 503.96 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54673594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).