N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H9F3N10OS — CID 134609738

IUPACN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3ncnc4ccsc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C19H9F3N10OS/c20-19(21,22)15-12(8-29-31(15)17-14-13(1-4-34-14)25-9-26-17)18(33)30-11-5-10(6-23)16(24-7-11)32-27-2-3-28-32/h1-5,7-9H,(H,30,33)
InChIKeyXNXHOTPSPICQCT-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.00
Rot. Bonds4

About N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609738) has the molecular formula C19H9F3N10OS and a molecular weight of 482.41 g/mol. Its IUPAC name is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609738
Molecular FormulaC19H9F3N10OS
Molecular Weight482.41 g/mol
Exact Mass482.06
IUPAC NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3ncnc4ccsc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C19H9F3N10OS/c20-19(21,22)15-12(8-29-31(15)17-14-13(1-4-34-14)25-9-26-17)18(33)30-11-5-10(6-23)16(24-7-11)32-27-2-3-28-32/h1-5,7-9H,(H,30,33)
InChIKeyXNXHOTPSPICQCT-UHFFFAOYSA-N
XLogP3.00
TPSA140.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609738) is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3ncnc4ccsc34)c2C(F)(F)F)cnc1-n1nccn1.
What is the InChIKey of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XNXHOTPSPICQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N10OS/c20-19(21,22)15-12(8-29-31(15)17-14-13(1-4-34-14)25-9-26-17)18(33)30-11-5-10(6-23)16(24-7-11)32-27-2-3-28-32/h1-5,7-9H,(H,30,33).
What are the key properties of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 482.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-thieno[3,2-d]pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).