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

C26H26ClF3N4O2 — CID 58516038

IUPAC4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trideuteriomethyl)pyrazol-1-yl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])c1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1
InChIInChI=1S/C26H26ClF3N4O2/c1-13(23-22(36-26(29)30)8-7-21(28)24(23)27)19-11-32-25-18(19)9-15(10-31-25)20-12-33-34(14(20)2)16-3-5-17(35)6-4-16/h7-13,16-17,26,35H,3-6H2,1-2H3,(H,31,32)/t13-,16?,17?/m0/s1/i2D3
InChIKeySLPFHKBNYNWIRW-QKWOEBEUSA-N
MW521.99 g/mol
LogP6.76
Rot. Bonds7

About 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trideuteriomethyl)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-(trideuteriomethyl)pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 58516038) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 521.99 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-(trideuteriomethyl)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-(trideuteriomethyl)pyrazol-1-yl]cyclohexan-1-ol
PubChem CID58516038
Molecular FormulaC26H26ClF3N4O2
Molecular Weight521.99 g/mol
Exact Mass521.19
IUPAC Name4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trideuteriomethyl)pyrazol-1-yl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])c1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1
InChIInChI=1S/C26H26ClF3N4O2/c1-13(23-22(36-26(29)30)8-7-21(28)24(23)27)19-11-32-25-18(19)9-15(10-31-25)20-12-33-34(14(20)2)16-3-5-17(35)6-4-16/h7-13,16-17,26,35H,3-6H2,1-2H3,(H,31,32)/t13-,16?,17?/m0/s1/i2D3
InChIKeySLPFHKBNYNWIRW-QKWOEBEUSA-N
XLogP6.76
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.99
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trideuteriomethyl)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-(trideuteriomethyl)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-(trideuteriomethyl)pyrazol-1-yl]cyclohexan-1-ol (CID 58516038) is 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trideuteriomethyl)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-(trideuteriomethyl)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-(trideuteriomethyl)pyrazol-1-yl]cyclohexan-1-ol is [2H]C([2H])([2H])c1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1.
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-(trideuteriomethyl)pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is SLPFHKBNYNWIRW-QKWOEBEUSA-N. The full InChI is InChI=1S/C26H26ClF3N4O2/c1-13(23-22(36-26(29)30)8-7-21(28)24(23)27)19-11-32-25-18(19)9-15(10-31-25)20-12-33-34(14(20)2)16-3-5-17(35)6-4-16/h7-13,16-17,26,35H,3-6H2,1-2H3,(H,31,32)/t13-,16?,17?/m0/s1/i2D3.
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-(trideuteriomethyl)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-(trideuteriomethyl)pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 521.99 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(trideuteriomethyl)pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 58516038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).