2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine

C25H23ClF4N6O2S — CID 67285830

About 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine (PubChem CID 67285830) has the molecular formula C25H23ClF4N6O2S and a molecular weight of 583.01 g/mol. Its IUPAC name is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine
• PubChem CID: 67285830
• Molecular Formula: C25H23ClF4N6O2S
• Molecular Weight: 583.01 g/mol
• Exact Mass: 582.12
• IUPAC Name: 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCN(CC(F)(F)F)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C25H23ClF4N6O2S/c1-15-4-6-18(7-5-15)39(37,38)36-13-20(19-9-16(26)10-32-24(19)36)22-31-11-21(27)23(34-22)33-17-3-2-8-35(12-17)14-25(28,29)30/h4-7,9-11,13,17H,2-3,8,12,14H2,1H3,(H,31,33,34)/t17-/m0/s1
• InChIKey: UYFJHBUEMZWORP-KRWDZBQOSA-N
• XLogP: 5.27
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.01
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine?

The IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine (CID 67285830) is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCN(CC(F)(F)F)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine?

The InChIKey is UYFJHBUEMZWORP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23ClF4N6O2S/c1-15-4-6-18(7-5-15)39(37,38)36-13-20(19-9-16(26)10-32-24(19)36)22-31-11-21(27)23(34-22)33-17-3-2-8-35(12-17)14-25(28,29)30/h4-7,9-11,13,17H,2-3,8,12,14H2,1H3,(H,31,33,34)/t17-/m0/s1.

What are the key properties of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine?

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine has a molecular weight of 583.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 67285830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).