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

C26H20Cl3F7N8O2S — CID 58507310

IUPAC1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCSC[C@H](C)NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2ncc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H20Cl3F7N8O2S/c1-12(11-47-2)39-22(45)15-6-13(27)7-17(29)20(15)40-23(46)18-8-14(41-44(18)21-16(28)4-3-5-37-21)10-43-38-9-19(42-43)24(30,25(31,32)33)26(34,35)36/h3-9,12H,10-11H2,1-2H3,(H,39,45)(H,40,46)/t12-/m0/s1
InChIKeyANJYQAHNMDVOMB-LBPRGKRZSA-N
MW747.91 g/mol
LogP6.89
Rot. Bonds10

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

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507310) has the molecular formula C26H20Cl3F7N8O2S and a molecular weight of 747.91 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507310
Molecular FormulaC26H20Cl3F7N8O2S
Molecular Weight747.91 g/mol
Exact Mass746.04
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCSC[C@H](C)NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2ncc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H20Cl3F7N8O2S/c1-12(11-47-2)39-22(45)15-6-13(27)7-17(29)20(15)40-23(46)18-8-14(41-44(18)21-16(28)4-3-5-37-21)10-43-38-9-19(42-43)24(30,25(31,32)33)26(34,35)36/h3-9,12H,10-11H2,1-2H3,(H,39,45)(H,40,46)/t12-/m0/s1
InChIKeyANJYQAHNMDVOMB-LBPRGKRZSA-N
XLogP6.89
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507310) is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide is CSC[C@H](C)NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2ncc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is ANJYQAHNMDVOMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H20Cl3F7N8O2S/c1-12(11-47-2)39-22(45)15-6-13(27)7-17(29)20(15)40-23(46)18-8-14(41-44(18)21-16(28)4-3-5-37-21)10-43-38-9-19(42-43)24(30,25(31,32)33)26(34,35)36/h3-9,12H,10-11H2,1-2H3,(H,39,45)(H,40,46)/t12-/m0/s1.
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 747.91 g/mol, XLogP of 6.89, 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)-N-[2,4-dichloro-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).