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

C25H26ClF3N4O2 — CID 54674207

IUPAC1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1CC(C)(C)O
InChIInChI=1S/C25H26ClF3N4O2/c1-5-19-17(11-32-33(19)12-25(3,4)34)14-8-15-16(10-31-23(15)30-9-14)13(2)21-20(35-24(28)29)7-6-18(27)22(21)26/h6-11,13,24,34H,5,12H2,1-4H3,(H,30,31)/t13-/m0/s1
InChIKeyLIQIXMDSCSDISO-ZDUSSCGKSA-N
MW506.96 g/mol
LogP6.31
Rot. Bonds8

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

1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 54674207) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 g/mol. Its IUPAC name is 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID54674207
Molecular FormulaC25H26ClF3N4O2
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC Name1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1CC(C)(C)O
InChIInChI=1S/C25H26ClF3N4O2/c1-5-19-17(11-32-33(19)12-25(3,4)34)14-8-15-16(10-31-23(15)30-9-14)13(2)21-20(35-24(28)29)7-6-18(27)22(21)26/h6-11,13,24,34H,5,12H2,1-4H3,(H,30,31)/t13-/m0/s1
InChIKeyLIQIXMDSCSDISO-ZDUSSCGKSA-N
XLogP6.31
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol (CID 54674207) is 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol is CCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1CC(C)(C)O.
What is the InChIKey of 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is LIQIXMDSCSDISO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-5-19-17(11-32-33(19)12-25(3,4)34)14-8-15-16(10-31-23(15)30-9-14)13(2)21-20(35-24(28)29)7-6-18(27)22(21)26/h6-11,13,24,34H,5,12H2,1-4H3,(H,30,31)/t13-/m0/s1.
What are the key properties of 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 506.96 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 54674207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).