1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one

C26H29F2N7O2 — CID 176647697

About 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one

1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one (PubChem CID 176647697) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one
• PubChem CID: 176647697
• Molecular Formula: C26H29F2N7O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one
• SMILES: [H]/N=C/c1c(-c2c(F)cc(N3CCCC(C)C3=O)cc2F)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
• InChI: InChI=1S/C26H29F2N7O2/c1-15-4-3-7-35(26(15)36)17-10-20(27)24(21(28)11-17)18-12-23(34-8-9-37-14-16(34)2)32-25(19(18)13-29)31-22-5-6-30-33-22/h5-6,10-13,15-16,29H,3-4,7-9,14H2,1-2H3,(H2,30,31,32,33)/b29-13+/t15?,16-/m1/s1
• InChIKey: OBVCUEHGBLSVSY-PEFOAWRBSA-N
• XLogP: 4.48
• TPSA: 110.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one?

The IUPAC name of 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one (CID 176647697) is 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one.

What is the SMILES notation for 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one?

The canonical SMILES for 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one is [H]/N=C/c1c(-c2c(F)cc(N3CCCC(C)C3=O)cc2F)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

What is the InChIKey of 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one?

The InChIKey is OBVCUEHGBLSVSY-PEFOAWRBSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-15-4-3-7-35(26(15)36)17-10-20(27)24(21(28)11-17)18-12-23(34-8-9-37-14-16(34)2)32-25(19(18)13-29)31-22-5-6-30-33-22/h5-6,10-13,15-16,29H,3-4,7-9,14H2,1-2H3,(H2,30,31,32,33)/b29-13+/t15?,16-/m1/s1.

What are the key properties of 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one?

1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one has a molecular weight of 509.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 176647697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).