N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide

C21H31ClFN5O — CID 165408114

About N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide

N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 165408114) has the molecular formula C21H31ClFN5O and a molecular weight of 423.96 g/mol. Its IUPAC name is N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 165408114
• Molecular Formula: C21H31ClFN5O
• Molecular Weight: 423.96 g/mol
• Exact Mass: 423.22
• IUPAC Name: N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide
• SMILES: Cc1ccc(C2NCC(CNC(=O)C3(F)CC3)C(N3CCC(CN)C3)N2)cc1Cl
• InChI: InChI=1S/C21H31ClFN5O/c1-13-2-3-15(8-17(13)22)18-25-10-16(11-26-20(29)21(23)5-6-21)19(27-18)28-7-4-14(9-24)12-28/h2-3,8,14,16,18-19,25,27H,4-7,9-12,24H2,1H3,(H,26,29)
• InChIKey: VPADDVADLZOINK-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 82.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.96
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide (CID 165408114) is N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide is Cc1ccc(C2NCC(CNC(=O)C3(F)CC3)C(N3CCC(CN)C3)N2)cc1Cl.

What is the InChIKey of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is VPADDVADLZOINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFN5O/c1-13-2-3-15(8-17(13)22)18-25-10-16(11-26-20(29)21(23)5-6-21)19(27-18)28-7-4-14(9-24)12-28/h2-3,8,14,16,18-19,25,27H,4-7,9-12,24H2,1H3,(H,26,29).

What are the key properties of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide?

N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 423.96 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 165408114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).