(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one

C24H25F3N6O2 — CID 54589011

About (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one

(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one (PubChem CID 54589011) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one
• PubChem CID: 54589011
• Molecular Formula: C24H25F3N6O2
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.20
• IUPAC Name: (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one
• SMILES: O=C(c1ccc(NC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(N[C@@H]3CCCCC3=O)c12
• InChI: InChI=1S/C24H25F3N6O2/c25-21-14(5-6-18(33-21)31-13-7-9-24(26,27)10-8-13)20(35)15-11-28-22-19(15)23(30-12-29-22)32-16-3-1-2-4-17(16)34/h5-6,11-13,16H,1-4,7-10H2,(H,31,33)(H2,28,29,30,32)/t16-/m1/s1
• InChIKey: WVYPAKKFMWJMSN-MRXNPFEDSA-N
• XLogP: 4.64
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one?

The IUPAC name of (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one (CID 54589011) is (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one.

What is the SMILES notation for (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one?

The canonical SMILES for (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one is O=C(c1ccc(NC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(N[C@@H]3CCCCC3=O)c12.

What is the InChIKey of (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one?

The InChIKey is WVYPAKKFMWJMSN-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c25-21-14(5-6-18(33-21)31-13-7-9-24(26,27)10-8-13)20(35)15-11-28-22-19(15)23(30-12-29-22)32-16-3-1-2-4-17(16)34/h5-6,11-13,16H,1-4,7-10H2,(H,31,33)(H2,28,29,30,32)/t16-/m1/s1.

What are the key properties of (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one?

(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one has a molecular weight of 486.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 54589011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).