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

C25H27F3N6O2 — CID 58485776

IUPAC4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(CC5CCC(F)(F)CC5)nc4F)c23)CC1=O
InChIInChI=1S/C25H27F3N6O2/c1-34-9-6-16(11-19(34)35)33-24-20-18(12-29-23(20)30-13-31-24)21(36)17-3-2-15(32-22(17)26)10-14-4-7-25(27,28)8-5-14/h2-3,12-14,16H,4-11H2,1H3,(H2,29,30,31,33)
InChIKeyPONFTXWRTBIUIB-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.12
Rot. Bonds6

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

4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58485776) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID58485776
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(CC5CCC(F)(F)CC5)nc4F)c23)CC1=O
InChIInChI=1S/C25H27F3N6O2/c1-34-9-6-16(11-19(34)35)33-24-20-18(12-29-23(20)30-13-31-24)21(36)17-3-2-15(32-22(17)26)10-14-4-7-25(27,28)8-5-14/h2-3,12-14,16H,4-11H2,1H3,(H2,29,30,31,33)
InChIKeyPONFTXWRTBIUIB-UHFFFAOYSA-N
XLogP4.12
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58485776) is 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(CC5CCC(F)(F)CC5)nc4F)c23)CC1=O.
What is the InChIKey of 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is PONFTXWRTBIUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-34-9-6-16(11-19(34)35)33-24-20-18(12-29-23(20)30-13-31-24)21(36)17-3-2-15(32-22(17)26)10-14-4-7-25(27,28)8-5-14/h2-3,12-14,16H,4-11H2,1H3,(H2,29,30,31,33).
What are the key properties of 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 500.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58485776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).