N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H24Cl2F3N5O2S — CID 59022751

IUPACN-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCSC(C)(C)CNC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C27H24Cl2F3N5O2S/c1-4-40-26(2,3)14-34-24(38)17-12-15-8-5-6-9-16(15)21(29)22(17)35-25(39)19-13-20(27(30,31)32)36-37(19)23-18(28)10-7-11-33-23/h5-13H,4,14H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyGCMOHQNKRYSEBN-UHFFFAOYSA-N
MW610.49 g/mol
LogP7.26
Rot. Bonds8

About N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59022751) has the molecular formula C27H24Cl2F3N5O2S and a molecular weight of 610.49 g/mol. Its IUPAC name is N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59022751
Molecular FormulaC27H24Cl2F3N5O2S
Molecular Weight610.49 g/mol
Exact Mass609.10
IUPAC NameN-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCSC(C)(C)CNC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C27H24Cl2F3N5O2S/c1-4-40-26(2,3)14-34-24(38)17-12-15-8-5-6-9-16(15)21(29)22(17)35-25(39)19-13-20(27(30,31)32)36-37(19)23-18(28)10-7-11-33-23/h5-13H,4,14H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyGCMOHQNKRYSEBN-UHFFFAOYSA-N
XLogP7.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.49
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59022751) is N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCSC(C)(C)CNC(=O)c1cc2ccccc2c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GCMOHQNKRYSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F3N5O2S/c1-4-40-26(2,3)14-34-24(38)17-12-15-8-5-6-9-16(15)21(29)22(17)35-25(39)19-13-20(27(30,31)32)36-37(19)23-18(28)10-7-11-33-23/h5-13H,4,14H2,1-3H3,(H,34,38)(H,35,39).
What are the key properties of N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 610.49 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-3-[(2-ethylsulfanyl-2-methylpropyl)carbamoyl]naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59022751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).