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

C27H23Cl2F7N8O2S — CID 58507199

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

N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507199) has the molecular formula C27H23Cl2F7N8O2S and a molecular weight of 727.49 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58507199
• Molecular Formula: C27H23Cl2F7N8O2S
• Molecular Weight: 727.49 g/mol
• Exact Mass: 726.09
• IUPAC Name: N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: CSC[C@H](C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(C(F)(F)F)C(F)(F)F)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H23Cl2F7N8O2S/c1-13-7-15(28)8-17(23(45)38-14(2)12-47-3)21(13)39-24(46)19-9-16(41-44(19)22-18(29)5-4-6-37-22)10-43-11-20(40-42-43)25(30,26(31,32)33)27(34,35)36/h4-9,11,14H,10,12H2,1-3H3,(H,38,45)(H,39,46)/t14-/m0/s1
• InChIKey: TYUSBGMJOLRHRH-AWEZNQCLSA-N
• XLogP: 6.55
• 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	727.49
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58507199) is N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

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

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

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

The InChIKey is TYUSBGMJOLRHRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H23Cl2F7N8O2S/c1-13-7-15(28)8-17(23(45)38-14(2)12-47-3)21(13)39-24(46)19-9-16(41-44(19)22-18(29)5-4-6-37-22)10-43-11-20(40-42-43)25(30,26(31,32)33)27(34,35)36/h4-9,11,14H,10,12H2,1-3H3,(H,38,45)(H,39,46)/t14-/m0/s1.

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

N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 727.49 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).