[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol

C25H23ClF4N6O — CID 135244558

About [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol

[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol (PubChem CID 135244558) has the molecular formula C25H23ClF4N6O and a molecular weight of 534.95 g/mol. Its IUPAC name is [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

• Compound Name: [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol
• PubChem CID: 135244558
• Molecular Formula: C25H23ClF4N6O
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.16
• IUPAC Name: [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol
• SMILES: OC(c1cccc(C(F)(F)F)c1)N1CCCC[C@@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C25H23ClF4N6O/c26-16-9-18-19(12-33-21(18)31-10-16)22-34-13-20(27)23(35-22)32-11-17-6-1-2-7-36(17)24(37)14-4-3-5-15(8-14)25(28,29)30/h3-5,8-10,12-13,17,24,37H,1-2,6-7,11H2,(H,31,33)(H,32,34,35)/t17-,24?/m1/s1
• InChIKey: CLQBSELPGCGNHF-BPNWFJGMSA-N
• XLogP: 5.79
• TPSA: 89.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol?

The IUPAC name of [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol (CID 135244558) is [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol.

What is the SMILES notation for [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol?

The canonical SMILES for [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol is OC(c1cccc(C(F)(F)F)c1)N1CCCC[C@@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.

What is the InChIKey of [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol?

The InChIKey is CLQBSELPGCGNHF-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H23ClF4N6O/c26-16-9-18-19(12-33-21(18)31-10-16)22-34-13-20(27)23(35-22)32-11-17-6-1-2-7-36(17)24(37)14-4-3-5-15(8-14)25(28,29)30/h3-5,8-10,12-13,17,24,37H,1-2,6-7,11H2,(H,31,33)(H,32,34,35)/t17-,24?/m1/s1.

What are the key properties of [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol?

[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol has a molecular weight of 534.95 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 135244558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).