N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H10ClF5N8OS — CID 134609790

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cncc3sc(C(F)F)cc23)c1C(F)(F)F
InChIInChI=1S/C20H10ClF5N8OS/c21-12-3-9(5-28-18(12)34-29-1-2-30-34)32-19(35)11-6-31-33(16(11)20(24,25)26)13-7-27-8-15-10(13)4-14(36-15)17(22)23/h1-8,17H,(H,32,35)
InChIKeyRANLEHKPMHSMGM-UHFFFAOYSA-N
MW540.87 g/mol
LogP5.32
Rot. Bonds5

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609790) has the molecular formula C20H10ClF5N8OS and a molecular weight of 540.87 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609790
Molecular FormulaC20H10ClF5N8OS
Molecular Weight540.87 g/mol
Exact Mass540.03
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cncc3sc(C(F)F)cc23)c1C(F)(F)F
InChIInChI=1S/C20H10ClF5N8OS/c21-12-3-9(5-28-18(12)34-29-1-2-30-34)32-19(35)11-6-31-33(16(11)20(24,25)26)13-7-27-8-15-10(13)4-14(36-15)17(22)23/h1-8,17H,(H,32,35)
InChIKeyRANLEHKPMHSMGM-UHFFFAOYSA-N
XLogP5.32
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609790) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cncc3sc(C(F)F)cc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RANLEHKPMHSMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF5N8OS/c21-12-3-9(5-28-18(12)34-29-1-2-30-34)32-19(35)11-6-31-33(16(11)20(24,25)26)13-7-27-8-15-10(13)4-14(36-15)17(22)23/h1-8,17H,(H,32,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 540.87 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).