1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde

C25H29F2N9O2 — CID 170719879

About 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde

1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde (PubChem CID 170719879) has the molecular formula C25H29F2N9O2 and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde
• PubChem CID: 170719879
• Molecular Formula: C25H29F2N9O2
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.24
• IUPAC Name: 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde
• SMILES: C=CC(=O)N1CC(N(N)/C=C(\N)c2ccc(NC)nc2)CC(F)(F)C1.O=Cc1cccc(-c2ccn[nH]2)n1
• InChI: InChI=1S/C16H22F2N6O.C9H7N3O/c1-3-15(25)23-8-12(6-16(17,18)10-23)24(20)9-13(19)11-4-5-14(21-2)22-7-11;13-6-7-2-1-3-8(11-7)9-4-5-10-12-9/h3-5,7,9,12H,1,6,8,10,19-20H2,2H3,(H,21,22);1-6H,(H,10,12)/b13-9-
• InChIKey: IBHYSDLGRJXJHY-CHHCPSLASA-N
• XLogP: 2.26
• TPSA: 159.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde?

The IUPAC name of 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde (CID 170719879) is 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde.

What is the SMILES notation for 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde?

The canonical SMILES for 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde is C=CC(=O)N1CC(N(N)/C=C(\N)c2ccc(NC)nc2)CC(F)(F)C1.O=Cc1cccc(-c2ccn[nH]2)n1.

What is the InChIKey of 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde?

The InChIKey is IBHYSDLGRJXJHY-CHHCPSLASA-N. The full InChI is InChI=1S/C16H22F2N6O.C9H7N3O/c1-3-15(25)23-8-12(6-16(17,18)10-23)24(20)9-13(19)11-4-5-14(21-2)22-7-11;13-6-7-2-1-3-8(11-7)9-4-5-10-12-9/h3-5,7,9,12H,1,6,8,10,19-20H2,2H3,(H,21,22);1-6H,(H,10,12)/b13-9-;.

What are the key properties of 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde?

1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde has a molecular weight of 525.56 g/mol, XLogP of 2.26, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[amino-[(Z)-2-amino-2-[6-(methylamino)-3-pyridinyl]ethenyl]amino]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one;6-(1H-pyrazol-5-yl)pyridine-2-carbaldehyde is sourced from PubChem (CID 170719879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).