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

C23H24F3N7O2 — CID 54588974

IUPAC4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESO=C1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(NC5CCC(F)(F)CC5)nc4F)c23)CCN1
InChIInChI=1S/C23H24F3N7O2/c24-20-14(1-2-16(33-20)31-12-3-6-23(25,26)7-4-12)19(35)15-10-28-21-18(15)22(30-11-29-21)32-13-5-8-27-17(34)9-13/h1-2,10-13H,3-9H2,(H,27,34)(H,31,33)(H2,28,29,30,32)
InChIKeyFKJOLNNYYKMHTO-UHFFFAOYSA-N
MW487.49 g/mol
LogP3.40
Rot. Bonds6

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

4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 54588974) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID54588974
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESO=C1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(NC5CCC(F)(F)CC5)nc4F)c23)CCN1
InChIInChI=1S/C23H24F3N7O2/c24-20-14(1-2-16(33-20)31-12-3-6-23(25,26)7-4-12)19(35)15-10-28-21-18(15)22(30-11-29-21)32-13-5-8-27-17(34)9-13/h1-2,10-13H,3-9H2,(H,27,34)(H,31,33)(H2,28,29,30,32)
InChIKeyFKJOLNNYYKMHTO-UHFFFAOYSA-N
XLogP3.40
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one?
The IUPAC name of 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 54588974) is 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one?
The canonical SMILES for 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one is O=C1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(NC5CCC(F)(F)CC5)nc4F)c23)CCN1.
What is the InChIKey of 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is FKJOLNNYYKMHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c24-20-14(1-2-16(33-20)31-12-3-6-23(25,26)7-4-12)19(35)15-10-28-21-18(15)22(30-11-29-21)32-13-5-8-27-17(34)9-13/h1-2,10-13H,3-9H2,(H,27,34)(H,31,33)(H2,28,29,30,32).
What are the key properties of 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one?
4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 487.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 54588974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).