3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol

C25H24ClF3N4O2 — CID 54674051

IUPAC3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CC(C)(O)C1
InChIInChI=1S/C25H24ClF3N4O2/c1-12(21-20(35-24(28)29)5-4-19(27)22(21)26)17-10-31-23-16(17)6-14(9-30-23)18-11-32-33(13(18)2)15-7-25(3,34)8-15/h4-6,9-12,15,24,34H,7-8H2,1-3H3,(H,30,31)/t12-,15?,25?/m0/s1
InChIKeyZTGOOJCJYLMSQA-ZTIYVLCPSA-N
MW504.94 g/mol
LogP6.37
Rot. Bonds6

About 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol

3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 54674051) has the molecular formula C25H24ClF3N4O2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID54674051
Molecular FormulaC25H24ClF3N4O2
Molecular Weight504.94 g/mol
Exact Mass504.15
IUPAC Name3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CC(C)(O)C1
InChIInChI=1S/C25H24ClF3N4O2/c1-12(21-20(35-24(28)29)5-4-19(27)22(21)26)17-10-31-23-16(17)6-14(9-30-23)18-11-32-33(13(18)2)15-7-25(3,34)8-15/h4-6,9-12,15,24,34H,7-8H2,1-3H3,(H,30,31)/t12-,15?,25?/m0/s1
InChIKeyZTGOOJCJYLMSQA-ZTIYVLCPSA-N
XLogP6.37
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 54674051) is 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CC(C)(O)C1.
What is the InChIKey of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is ZTGOOJCJYLMSQA-ZTIYVLCPSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2/c1-12(21-20(35-24(28)29)5-4-19(27)22(21)26)17-10-31-23-16(17)6-14(9-30-23)18-11-32-33(13(18)2)15-7-25(3,34)8-15/h4-6,9-12,15,24,34H,7-8H2,1-3H3,(H,30,31)/t12-,15?,25?/m0/s1.
What are the key properties of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 504.94 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 54674051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).