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;formaldehyde;methanamine

C28H42F4N10O2 — CID 169172752

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;formaldehyde;methanamine

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;formaldehyde;methanamine (PubChem CID 169172752) has the molecular formula C28H42F4N10O2 and a molecular weight of 626.70 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;formaldehyde;methanamine.

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;formaldehyde;methanamine
• PubChem CID: 169172752
• Molecular Formula: C28H42F4N10O2
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.34
• 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;formaldehyde;methanamine
• SMILES: C=O.CC(C)n1nccc1C(=O)NC(c1cn(C(CCC#N)/C(=C/N)N(N)CC(F)(F)F)nc1F)C(C1CC1)C1CC1.CN
• InChI: InChI=1S/C26H35F4N9O.CH5N.CH2O/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;2*1-2/h9,11-13,15-17,19,22-23H,3-8,14,32-33H2,1-2H3,(H,35,40);2H2,1H3;1H2/b21-12-
• InChIKey: OKOHWCPPPKDQDJ-LAAUYLTFSA-N
• XLogP: 3.48
• TPSA: 186.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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;formaldehyde;methanamine?

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;formaldehyde;methanamine (CID 169172752) 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;formaldehyde;methanamine.

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;formaldehyde;methanamine?

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;formaldehyde;methanamine is C=O.CC(C)n1nccc1C(=O)NC(c1cn(C(CCC#N)/C(=C/N)N(N)CC(F)(F)F)nc1F)C(C1CC1)C1CC1.CN.

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;formaldehyde;methanamine?

The InChIKey is OKOHWCPPPKDQDJ-LAAUYLTFSA-N. The full InChI is InChI=1S/C26H35F4N9O.CH5N.CH2O/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;2*1-2/h9,11-13,15-17,19,22-23H,3-8,14,32-33H2,1-2H3,(H,35,40);2H2,1H3;1H2/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;formaldehyde;methanamine?

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;formaldehyde;methanamine has a molecular weight of 626.70 g/mol, XLogP of 3.48, 13 rotatable bonds, 4 hydrogen bond donors, and 11 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;formaldehyde;methanamine is sourced from PubChem (CID 169172752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).