3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide

C21H18F3N5OS — CID 168974679

IUPAC3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1nc(NC(=O)CCNc2nccc3ccc(C#N)cc23)sc1C1(C(F)(F)F)CC1
InChIInChI=1S/C21H18F3N5OS/c1-12-17(20(6-7-20)21(22,23)24)31-19(28-12)29-16(30)5-9-27-18-15-10-13(11-25)2-3-14(15)4-8-26-18/h2-4,8,10H,5-7,9H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyZPNMLKDFXNXRLE-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.91
Rot. Bonds6

About 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide

3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 168974679) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide
PubChem CID168974679
Molecular FormulaC21H18F3N5OS
Molecular Weight445.47 g/mol
Exact Mass445.12
IUPAC Name3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1nc(NC(=O)CCNc2nccc3ccc(C#N)cc23)sc1C1(C(F)(F)F)CC1
InChIInChI=1S/C21H18F3N5OS/c1-12-17(20(6-7-20)21(22,23)24)31-19(28-12)29-16(30)5-9-27-18-15-10-13(11-25)2-3-14(15)4-8-26-18/h2-4,8,10H,5-7,9H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyZPNMLKDFXNXRLE-UHFFFAOYSA-N
XLogP4.91
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide (CID 168974679) is 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide is Cc1nc(NC(=O)CCNc2nccc3ccc(C#N)cc23)sc1C1(C(F)(F)F)CC1.
What is the InChIKey of 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is ZPNMLKDFXNXRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c1-12-17(20(6-7-20)21(22,23)24)31-19(28-12)29-16(30)5-9-27-18-15-10-13(11-25)2-3-14(15)4-8-26-18/h2-4,8,10H,5-7,9H2,1H3,(H,26,27)(H,28,29,30).
What are the key properties of 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide?
3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 445.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 168974679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).