2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

C₂₆H₂₇FN₆OS — CID 126681485

About 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681485) has the molecular formula C₂₆H₂₇FN₆OS and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 126681485
• Molecular Formula: C₂₆H₂₇FN₆OS
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.20
• IUPAC Name: 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)n(-c2cccc(CN)c2)n1
• InChI: InChI=1S/C26H27FN6OS/c1-16-11-23(33(32-16)20-4-2-3-18(12-20)14-28)25(34)31-22-13-19(7-8-21(22)27)24(26-29-9-10-35-26)30-15-17-5-6-17/h2-4,7-13,17,24,30H,5-6,14-15,28H2,1H3,(H,31,34)
• InChIKey: VEQMBZYELCIOEX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 97.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (CID 126681485) is 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)n(-c2cccc(CN)c2)n1.

What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is VEQMBZYELCIOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6OS/c1-16-11-23(33(32-16)20-4-2-3-18(12-20)14-28)25(34)31-22-13-19(7-8-21(22)27)24(26-29-9-10-35-26)30-15-17-5-6-17/h2-4,7-13,17,24,30H,5-6,14-15,28H2,1H3,(H,31,34).

What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?

2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126681485 — identifiers, structure, computed properties (public domain)

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