[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C21H19ClF5N5O — CID 58485857

About [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485857) has the molecular formula C21H19ClF5N5O and a molecular weight of 487.86 g/mol. Its IUPAC name is [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 58485857
• Molecular Formula: C21H19ClF5N5O
• Molecular Weight: 487.86 g/mol
• Exact Mass: 487.12
• IUPAC Name: [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: O=C(c1ccc(CC2CCC(F)(F)CC2)nc1Cl)c1c[nH]c2ncnc(NCC(F)(F)F)c12
• InChI: InChI=1S/C21H19ClF5N5O/c22-17-13(2-1-12(32-17)7-11-3-5-20(23,24)6-4-11)16(33)14-8-28-18-15(14)19(31-10-30-18)29-9-21(25,26)27/h1-2,8,10-11H,3-7,9H2,(H2,28,29,30,31)
• InChIKey: DUHOHVDNZCVVAV-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.86
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485857) is [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(CC2CCC(F)(F)CC2)nc1Cl)c1c[nH]c2ncnc(NCC(F)(F)F)c12.

What is the InChIKey of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is DUHOHVDNZCVVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF5N5O/c22-17-13(2-1-12(32-17)7-11-3-5-20(23,24)6-4-11)16(33)14-8-28-18-15(14)19(31-10-30-18)29-9-21(25,26)27/h1-2,8,10-11H,3-7,9H2,(H2,28,29,30,31).

What are the key properties of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 487.86 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).