1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C28H19ClF6IN9O3 — CID 88565768

About 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88565768) has the molecular formula C28H19ClF6IN9O3 and a molecular weight of 805.86 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 88565768
• Molecular Formula: C28H19ClF6IN9O3
• Molecular Weight: 805.86 g/mol
• Exact Mass: 805.02
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1ccc(I)c(C(=O)NCc2ccccc2OC(F)(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H19ClF6IN9O3/c1-14-8-9-18(36)21(25(47)38-12-15-5-2-3-7-20(15)48-28(33,34)35)22(14)39-24(46)19-11-16(13-44-42-26(40-43-44)27(30,31)32)41-45(19)23-17(29)6-4-10-37-23/h2-11H,12-13H2,1H3,(H,38,47)(H,39,46)
• InChIKey: FKDYDROMLPNHBC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.86
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88565768) is 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1ccc(I)c(C(=O)NCc2ccccc2OC(F)(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is FKDYDROMLPNHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF6IN9O3/c1-14-8-9-18(36)21(25(47)38-12-15-5-2-3-7-20(15)48-28(33,34)35)22(14)39-24(46)19-11-16(13-44-42-26(40-43-44)27(30,31)32)41-45(19)23-17(29)6-4-10-37-23/h2-11H,12-13H2,1H3,(H,38,47)(H,39,46).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 805.86 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88565768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).