N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide

C26H35F4N9O — CID 169172753

About N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 169172753) has the molecular formula C26H35F4N9O and a molecular weight of 565.62 g/mol. Its IUPAC name is N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 169172753
• Molecular Formula: C26H35F4N9O
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.29
• IUPAC Name: N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)NC(c1cn(C(CCC#N)/C(=C/N)N(N)CC(F)(F)F)nc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C26H35F4N9O/c1-15(2)39-20(9-11-34-39)25(40)35-23(22(16-5-6-16)17-7-8-17)18-13-38(36-24(18)27)19(4-3-10-31)21(12-32)37(33)14-26(28,29)30/h9,11-13,15-17,19,22-23H,3-8,14,32-33H2,1-2H3,(H,35,40)/b21-12-
• InChIKey: OOZONTBKUMSGRR-MTJSOVHGSA-N
• XLogP: 4.09
• TPSA: 143.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 169172753) is N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)NC(c1cn(C(CCC#N)/C(=C/N)N(N)CC(F)(F)F)nc1F)C(C1CC1)C1CC1.

What is the InChIKey of N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is OOZONTBKUMSGRR-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H35F4N9O/c1-15(2)39-20(9-11-34-39)25(40)35-23(22(16-5-6-16)17-7-8-17)18-13-38(36-24(18)27)19(4-3-10-31)21(12-32)37(33)14-26(28,29)30/h9,11-13,15-17,19,22-23H,3-8,14,32-33H2,1-2H3,(H,35,40)/b21-12-.

What are the key properties of N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 565.62 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 169172753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).