[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid

C44H38Cl2F2N20O3 — CID 160520480

About [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid

[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 160520480) has the molecular formula C44H38Cl2F2N20O3 and a molecular weight of 1003.83 g/mol. Its IUPAC name is [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid
• PubChem CID: 160520480
• Molecular Formula: C44H38Cl2F2N20O3
• Molecular Weight: 1003.83 g/mol
• Exact Mass: 1002.28
• IUPAC Name: [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid
• SMILES: NCc1c(-n2cnnn2)ccc(Cl)c1F.O=C(NCc1c(-n2cnnn2)ccc(Cl)c1F)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.O=C(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1
• InChI: InChI=1S/C22H18ClFN10O.C14H13N5O2.C8H7ClFN5/c23-17-4-5-19(34-12-26-29-31-34)16(21(17)24)7-25-22(35)18-11-33(30-28-18)10-15-9-32-8-14(13-1-2-13)3-6-20(32)27-15;20-14(21)12-8-19(17-16-12)7-11-6-18-5-10(9-1-2-9)3-4-13(18)15-11;9-6-1-2-7(5(3-11)8(6)10)15-4-12-13-14-15/h3-6,8-9,11-13H,1-2,7,10H2,(H,25,35);3-6,8-9H,1-2,7H2,(H,20,21);1-2,4H,3,11H2
• InChIKey: QUEZRNXYAVQJEP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 275.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.83
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

The IUPAC name of [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid (CID 160520480) is [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid.

What is the SMILES notation for [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

The canonical SMILES for [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid is NCc1c(-n2cnnn2)ccc(Cl)c1F.O=C(NCc1c(-n2cnnn2)ccc(Cl)c1F)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.O=C(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.

What is the InChIKey of [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

The InChIKey is QUEZRNXYAVQJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN10O.C14H13N5O2.C8H7ClFN5/c23-17-4-5-19(34-12-26-29-31-34)16(21(17)24)7-25-22(35)18-11-33(30-28-18)10-15-9-32-8-14(13-1-2-13)3-6-20(32)27-15;20-14(21)12-8-19(17-16-12)7-11-6-18-5-10(9-1-2-9)3-4-13(18)15-11;9-6-1-2-7(5(3-11)8(6)10)15-4-12-13-14-15/h3-6,8-9,11-13H,1-2,7,10H2,(H,25,35);3-6,8-9H,1-2,7H2,(H,20,21);1-2,4H,3,11H2.

What are the key properties of [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 1003.83 g/mol, XLogP of 5.01, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methanamine;N-[[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxamide;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 160520480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).