N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

C21H14F3N5OS — CID 118335611

IUPACN-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)nc2)c2ccc(C#N)cc12
InChIInChI=1S/C21H14F3N5OS/c1-12-19(31-11-27-12)20(30)28-16-10-29(17-4-2-13(7-25)6-15(16)17)9-14-3-5-18(26-8-14)21(22,23)24/h2-6,8,10-11H,9H2,1H3,(H,28,30)
InChIKeyMVGGREDMQHWYRD-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.99
Rot. Bonds4

About N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118335611) has the molecular formula C21H14F3N5OS and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID118335611
Molecular FormulaC21H14F3N5OS
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC NameN-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)nc2)c2ccc(C#N)cc12
InChIInChI=1S/C21H14F3N5OS/c1-12-19(31-11-27-12)20(30)28-16-10-29(17-4-2-13(7-25)6-15(16)17)9-14-3-5-18(26-8-14)21(22,23)24/h2-6,8,10-11H,9H2,1H3,(H,28,30)
InChIKeyMVGGREDMQHWYRD-UHFFFAOYSA-N
XLogP4.99
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 118335611) is N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)nc2)c2ccc(C#N)cc12.
What is the InChIKey of N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MVGGREDMQHWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5OS/c1-12-19(31-11-27-12)20(30)28-16-10-29(17-4-2-13(7-25)6-15(16)17)9-14-3-5-18(26-8-14)21(22,23)24/h2-6,8,10-11H,9H2,1H3,(H,28,30).
What are the key properties of N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118335611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).