4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide

C22H25F2N5OS — CID 138580150

IUPAC4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3c2)s1
InChIInChI=1S/C22H25F2N5OS/c1-13-28-29-22(31-13)15-2-3-16-12-25-20(9-17(16)8-15)27-21(30)14-4-6-18(7-5-14)26-19(10-23)11-24/h2-3,8-9,12,14,18-19,26H,4-7,10-11H2,1H3,(H,25,27,30)
InChIKeyNPFMVCONKUWTHH-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.46
Rot. Bonds7

About 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide

4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (PubChem CID 138580150) has the molecular formula C22H25F2N5OS and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
PubChem CID138580150
Molecular FormulaC22H25F2N5OS
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3c2)s1
InChIInChI=1S/C22H25F2N5OS/c1-13-28-29-22(31-13)15-2-3-16-12-25-20(9-17(16)8-15)27-21(30)14-4-6-18(7-5-14)26-19(10-23)11-24/h2-3,8-9,12,14,18-19,26H,4-7,10-11H2,1H3,(H,25,27,30)
InChIKeyNPFMVCONKUWTHH-UHFFFAOYSA-N
XLogP4.46
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (CID 138580150) is 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3c2)s1.
What is the InChIKey of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is NPFMVCONKUWTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5OS/c1-13-28-29-22(31-13)15-2-3-16-12-25-20(9-17(16)8-15)27-21(30)14-4-6-18(7-5-14)26-19(10-23)11-24/h2-3,8-9,12,14,18-19,26H,4-7,10-11H2,1H3,(H,25,27,30).
What are the key properties of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138580150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).