4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol

C52H50Cl2F8N8O4 — CID 158032986

IUPAC4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
SMILESCc1c(-c2cnc3[nH]cc([C@@H](CF)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1.Cc1c(-c2cnc3[nH]cc([C@H](CF)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1
InChIInChI=1S/2C26H25ClF4N4O2/c2*1-13-19(12-34-35(13)15-2-4-16(36)5-3-15)14-8-17-20(11-33-25(17)32-10-14)18(9-28)23-22(37-26(30)31)7-6-21(29)24(23)27/h2*6-8,10-12,15-16,18,26,36H,2-5,9H2,1H3,(H,32,33)/t2*15?,16?,18-/m10/s1
InChIKeyFHKDLTHJMAJRHO-NXQXHBEWSA-N
MW1073.91 g/mol
LogP13.41
Rot. Bonds14

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

4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol (PubChem CID 158032986) has the molecular formula C52H50Cl2F8N8O4 and a molecular weight of 1073.91 g/mol. Its IUPAC name is 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
PubChem CID158032986
Molecular FormulaC52H50Cl2F8N8O4
Molecular Weight1073.91 g/mol
Exact Mass1072.32
IUPAC Name4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
SMILESCc1c(-c2cnc3[nH]cc([C@@H](CF)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1.Cc1c(-c2cnc3[nH]cc([C@H](CF)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1
InChIInChI=1S/2C26H25ClF4N4O2/c2*1-13-19(12-34-35(13)15-2-4-16(36)5-3-15)14-8-17-20(11-33-25(17)32-10-14)18(9-28)23-22(37-26(30)31)7-6-21(29)24(23)27/h2*6-8,10-12,15-16,18,26,36H,2-5,9H2,1H3,(H,32,33)/t2*15?,16?,18-/m10/s1
InChIKeyFHKDLTHJMAJRHO-NXQXHBEWSA-N
XLogP13.41
TPSA151.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.91
LogP ≤ 513.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol (CID 158032986) is 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol is Cc1c(-c2cnc3[nH]cc([C@@H](CF)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1.Cc1c(-c2cnc3[nH]cc([C@H](CF)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1.
What is the InChIKey of 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is FHKDLTHJMAJRHO-NXQXHBEWSA-N. The full InChI is InChI=1S/2C26H25ClF4N4O2/c2*1-13-19(12-34-35(13)15-2-4-16(36)5-3-15)14-8-17-20(11-33-25(17)32-10-14)18(9-28)23-22(37-26(30)31)7-6-21(29)24(23)27/h2*6-8,10-12,15-16,18,26,36H,2-5,9H2,1H3,(H,32,33)/t2*15?,16?,18-/m10/s1.
What are the key properties of 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol?
4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 1073.91 g/mol, XLogP of 13.41, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol;4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 158032986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).