(Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide

C24H37F2N7O3 — CID 168935560

About (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide

(Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide (PubChem CID 168935560) has the molecular formula C24H37F2N7O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide.

Molecular Properties

• Compound Name: (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide
• PubChem CID: 168935560
• Molecular Formula: C24H37F2N7O3
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.29
• IUPAC Name: (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide
• SMILES: CNCCC(C=O)Cn1cc(NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C2CCC(F)(F)CC2)cn1
• InChI: InChI=1S/C24H37F2N7O3/c1-16(2)30-20(6-10-27)22(35)32-21(18-4-8-24(25,26)9-5-18)23(36)31-19-12-29-33(14-19)13-17(15-34)7-11-28-3/h6,10,12,14-18,21,28H,4-5,7-9,11,13,27H2,1-3H3,(H,31,36)(H,32,35)/b10-6-,30-20-
• InChIKey: OUZNUFVCWPQINH-BXWYAEOQSA-N
• XLogP: 1.88
• TPSA: 143.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide?

The IUPAC name of (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide (CID 168935560) is (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide.

What is the SMILES notation for (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide?

The canonical SMILES for (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide is CNCCC(C=O)Cn1cc(NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C2CCC(F)(F)CC2)cn1.

What is the InChIKey of (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide?

The InChIKey is OUZNUFVCWPQINH-BXWYAEOQSA-N. The full InChI is InChI=1S/C24H37F2N7O3/c1-16(2)30-20(6-10-27)22(35)32-21(18-4-8-24(25,26)9-5-18)23(36)31-19-12-29-33(14-19)13-17(15-34)7-11-28-3/h6,10,12,14-18,21,28H,4-5,7-9,11,13,27H2,1-3H3,(H,31,36)(H,32,35)/b10-6-,30-20-.

What are the key properties of (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide?

(Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide has a molecular weight of 509.60 g/mol, XLogP of 1.88, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-[2-formyl-4-(methylamino)butyl]pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide is sourced from PubChem (CID 168935560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).