1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide

C27H23ClF7IN8O2S — CID 58507316

About 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide (PubChem CID 58507316) has the molecular formula C27H23ClF7IN8O2S and a molecular weight of 818.94 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide
• PubChem CID: 58507316
• Molecular Formula: C27H23ClF7IN8O2S
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.03
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide
• SMILES: CSC[C@H](C)NC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(C(F)(F)F)C(F)(F)F)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H23ClF7IN8O2S/c1-13-7-15(36)8-17(23(45)38-14(2)12-47-3)21(13)39-24(46)19-9-16(41-44(19)22-18(28)5-4-6-37-22)10-43-11-20(40-42-43)25(29,26(30,31)32)27(33,34)35/h4-9,11,14H,10,12H2,1-3H3,(H,38,45)(H,39,46)/t14-/m0/s1
• InChIKey: IRIDKEBIMURCHP-AWEZNQCLSA-N
• XLogP: 6.50
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide (CID 58507316) is 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide is CSC[C@H](C)NC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(C(F)(F)F)C(F)(F)F)nn2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide?

The InChIKey is IRIDKEBIMURCHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H23ClF7IN8O2S/c1-13-7-15(36)8-17(23(45)38-14(2)12-47-3)21(13)39-24(46)19-9-16(41-44(19)22-18(28)5-4-6-37-22)10-43-11-20(40-42-43)25(29,26(30,31)32)27(33,34)35/h4-9,11,14H,10,12H2,1-3H3,(H,38,45)(H,39,46)/t14-/m0/s1.

What are the key properties of 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 818.94 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]-N-[4-iodo-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).