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-amine

C25H26ClF2N5O — CID 71468311

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-amine

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-amine (PubChem CID 71468311) has the molecular formula C25H26ClF2N5O and a molecular weight of 485.97 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-amine.

Molecular Properties

• Compound Name: 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-amine
• PubChem CID: 71468311
• Molecular Formula: C25H26ClF2N5O
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.18
• IUPAC Name: 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-amine
• SMILES: COc1ccc(F)c(Cl)c1[C@H](CF)c1c[nH]c2ncc(-c3cnn(C4CCC(N)CC4)c3)cc12
• InChI: InChI=1S/C25H26ClF2N5O/c1-34-22-7-6-21(28)24(26)23(22)19(9-27)20-12-31-25-18(20)8-14(10-30-25)15-11-32-33(13-15)17-4-2-16(29)3-5-17/h6-8,10-13,16-17,19H,2-5,9,29H2,1H3,(H,30,31)/t16?,17?,19-/m1/s1
• InChIKey: IBLGDILEIZHXJO-FAFZWHIHSA-N
• XLogP: 5.77
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-amine?

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-amine (CID 71468311) 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-amine.

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-amine?

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-amine is COc1ccc(F)c(Cl)c1[C@H](CF)c1c[nH]c2ncc(-c3cnn(C4CCC(N)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-amine?

The InChIKey is IBLGDILEIZHXJO-FAFZWHIHSA-N. The full InChI is InChI=1S/C25H26ClF2N5O/c1-34-22-7-6-21(28)24(26)23(22)19(9-27)20-12-31-25-18(20)8-14(10-30-25)15-11-32-33(13-15)17-4-2-16(29)3-5-17/h6-8,10-13,16-17,19H,2-5,9,29H2,1H3,(H,30,31)/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-amine?

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-amine has a molecular weight of 485.97 g/mol, XLogP of 5.77, 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-amine is sourced from PubChem (CID 71468311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).