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

C26H24ClF3N4O2 — CID 54673761

IUPAC4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-one
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(=O)CC1
InChIInChI=1S/C26H24ClF3N4O2/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/h7-13,16,26H,3-6H2,1-2H3,(H,31,32)/t13-/m0/s1
InChIKeyHNFZCDORCHFUAR-ZDUSSCGKSA-N
MW516.95 g/mol
LogP6.96
Rot. Bonds6

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

4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-one (PubChem CID 54673761) has the molecular formula C26H24ClF3N4O2 and a molecular weight of 516.95 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-methylpyrazol-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-one
PubChem CID54673761
Molecular FormulaC26H24ClF3N4O2
Molecular Weight516.95 g/mol
Exact Mass516.15
IUPAC Name4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-one
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(=O)CC1
InChIInChI=1S/C26H24ClF3N4O2/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/h7-13,16,26H,3-6H2,1-2H3,(H,31,32)/t13-/m0/s1
InChIKeyHNFZCDORCHFUAR-ZDUSSCGKSA-N
XLogP6.96
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.95
LogP ≤ 56.96
H-Bond Donors ≤ 51
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-methylpyrazol-1-yl]cyclohexan-1-one 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-methylpyrazol-1-yl]cyclohexan-1-one?
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-methylpyrazol-1-yl]cyclohexan-1-one (CID 54673761) is 4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-one.
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-methylpyrazol-1-yl]cyclohexan-1-one?
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-methylpyrazol-1-yl]cyclohexan-1-one is Cc1c(-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-methylpyrazol-1-yl]cyclohexan-1-one?
The InChIKey is HNFZCDORCHFUAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H24ClF3N4O2/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/h7-13,16,26H,3-6H2,1-2H3,(H,31,32)/t13-/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-methylpyrazol-1-yl]cyclohexan-1-one?
4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-one has a molecular weight of 516.95 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 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-methylpyrazol-1-yl]cyclohexan-1-one is sourced from PubChem (CID 54673761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).