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

C26H26ClF3N4O3 — CID 54673907

IUPAC4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol
SMILESC[C@H](c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCC(O)CC4)c3CO)cc12
InChIInChI=1S/C26H26ClF3N4O3/c1-13(23-22(37-26(29)30)7-6-20(28)24(23)27)18-10-32-25-17(18)8-14(9-31-25)19-11-33-34(21(19)12-35)15-2-4-16(36)5-3-15/h6-11,13,15-16,26,35-36H,2-5,12H2,1H3,(H,31,32)/t13-,15?,16?/m0/s1
InChIKeyTWBIWMBIRUPMPN-JEYLPNPQSA-N
MW534.97 g/mol
LogP5.94
Rot. Bonds7

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

4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 54673907) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol
PubChem CID54673907
Molecular FormulaC26H26ClF3N4O3
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC Name4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol
SMILESC[C@H](c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCC(O)CC4)c3CO)cc12
InChIInChI=1S/C26H26ClF3N4O3/c1-13(23-22(37-26(29)30)7-6-20(28)24(23)27)18-10-32-25-17(18)8-14(9-31-25)19-11-33-34(21(19)12-35)15-2-4-16(36)5-3-15/h6-11,13,15-16,26,35-36H,2-5,12H2,1H3,(H,31,32)/t13-,15?,16?/m0/s1
InChIKeyTWBIWMBIRUPMPN-JEYLPNPQSA-N
XLogP5.94
TPSA96.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol (CID 54673907) is 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol is C[C@H](c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCC(O)CC4)c3CO)cc12.
What is the InChIKey of 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is TWBIWMBIRUPMPN-JEYLPNPQSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c1-13(23-22(37-26(29)30)7-6-20(28)24(23)27)18-10-32-25-17(18)8-14(9-31-25)19-11-33-34(21(19)12-35)15-2-4-16(36)5-3-15/h6-11,13,15-16,26,35-36H,2-5,12H2,1H3,(H,31,32)/t13-,15?,16?/m0/s1.
What are the key properties of 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol?
4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 534.97 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(hydroxymethyl)pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 54673907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).