4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol

C25H25ClF2N4O2 — CID 71468199

IUPAC4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
SMILESCOc1ccc(F)c(Cl)c1[C@H](CF)c1c[nH]c2ncc(-c3cnn(C4CCC(O)CC4)c3)cc12
InChIInChI=1S/C25H25ClF2N4O2/c1-34-22-7-6-21(28)24(26)23(22)19(9-27)20-12-30-25-18(20)8-14(10-29-25)15-11-31-32(13-15)16-2-4-17(33)5-3-16/h6-8,10-13,16-17,19,33H,2-5,9H2,1H3,(H,29,30)/t16?,17?,19-/m1/s1
InChIKeyRJIRYAMVJWVEEW-FAFZWHIHSA-N
MW486.95 g/mol
LogP5.80
Rot. Bonds6

About 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol

4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 71468199) has the molecular formula C25H25ClF2N4O2 and a molecular weight of 486.95 g/mol. Its IUPAC name is 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID71468199
Molecular FormulaC25H25ClF2N4O2
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Name4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
SMILESCOc1ccc(F)c(Cl)c1[C@H](CF)c1c[nH]c2ncc(-c3cnn(C4CCC(O)CC4)c3)cc12
InChIInChI=1S/C25H25ClF2N4O2/c1-34-22-7-6-21(28)24(26)23(22)19(9-27)20-12-30-25-18(20)8-14(10-29-25)15-11-31-32(13-15)16-2-4-17(33)5-3-16/h6-8,10-13,16-17,19,33H,2-5,9H2,1H3,(H,29,30)/t16?,17?,19-/m1/s1
InChIKeyRJIRYAMVJWVEEW-FAFZWHIHSA-N
XLogP5.80
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-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-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol (CID 71468199) is 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol is COc1ccc(F)c(Cl)c1[C@H](CF)c1c[nH]c2ncc(-c3cnn(C4CCC(O)CC4)c3)cc12.
What is the InChIKey of 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is RJIRYAMVJWVEEW-FAFZWHIHSA-N. The full InChI is InChI=1S/C25H25ClF2N4O2/c1-34-22-7-6-21(28)24(26)23(22)19(9-27)20-12-30-25-18(20)8-14(10-29-25)15-11-31-32(13-15)16-2-4-17(33)5-3-16/h6-8,10-13,16-17,19,33H,2-5,9H2,1H3,(H,29,30)/t16?,17?,19-/m1/s1.
What are the key properties of 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 486.95 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 71468199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).