N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C22H21F3N4O2S — CID 112833600

IUPACN-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(NC(=O)NC3CC3)cc2)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3N4O2S/c1-11-16-9-10-17(22(23,24)25)29-20(16)32-18(11)19(30)26-12(2)13-3-5-14(6-4-13)27-21(31)28-15-7-8-15/h3-6,9-10,12,15H,7-8H2,1-2H3,(H,26,30)(H2,27,28,31)
InChIKeyQCBGOARABOFVIX-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.40
Rot. Bonds5

About N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 112833600) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID112833600
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC NameN-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(NC(=O)NC3CC3)cc2)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3N4O2S/c1-11-16-9-10-17(22(23,24)25)29-20(16)32-18(11)19(30)26-12(2)13-3-5-14(6-4-13)27-21(31)28-15-7-8-15/h3-6,9-10,12,15H,7-8H2,1-2H3,(H,26,30)(H2,27,28,31)
InChIKeyQCBGOARABOFVIX-UHFFFAOYSA-N
XLogP5.40
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

N-(4-aminocyclohexyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 119478747
3-methyl-6-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 36995856
(2S)-3-methyl-2-[[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]butanoic acid
CID 119359928
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 55653699
N-(2-anilino-2-oxo-1-phenylethyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 55779329
4-(cyclopropylcarbamoylamino)-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 55665995
3-methyl-N-piperidin-3-yl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;hydrochloride
CID 119428871
N-[2-(cyclopropanecarbonylamino)ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 37001975
3-methyl-N-(3-methylpiperidin-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;hydrochloride
CID 120554195
3-methyl-N-[2-(methylamino)propyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 120831160
N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 119575709
3-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 55723575

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 112833600) is N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(C(=O)NC(C)c2ccc(NC(=O)NC3CC3)cc2)sc2nc(C(F)(F)F)ccc12.
What is the InChIKey of N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QCBGOARABOFVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-11-16-9-10-17(22(23,24)25)29-20(16)32-18(11)19(30)26-12(2)13-3-5-14(6-4-13)27-21(31)28-15-7-8-15/h3-6,9-10,12,15H,7-8H2,1-2H3,(H,26,30)(H2,27,28,31).
What are the key properties of N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 112833600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).