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

C23H26F2N4O2 — CID 138559116

IUPAC4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3c2)o1
InChIInChI=1S/C23H26F2N4O2/c1-14-26-13-21(31-14)16-2-3-17-12-27-22(9-18(17)8-16)29-23(30)15-4-6-19(7-5-15)28-20(10-24)11-25/h2-3,8-9,12-13,15,19-20,28H,4-7,10-11H2,1H3,(H,27,29,30)
InChIKeyDUGWWBJWTSLMGT-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.59
Rot. Bonds7

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

4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (PubChem CID 138559116) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
PubChem CID138559116
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3c2)o1
InChIInChI=1S/C23H26F2N4O2/c1-14-26-13-21(31-14)16-2-3-17-12-27-22(9-18(17)8-16)29-23(30)15-4-6-19(7-5-15)28-20(10-24)11-25/h2-3,8-9,12-13,15,19-20,28H,4-7,10-11H2,1H3,(H,27,29,30)
InChIKeyDUGWWBJWTSLMGT-UHFFFAOYSA-N
XLogP4.59
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (CID 138559116) is 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is Cc1ncc(-c2ccc3cnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3c2)o1.
What is the InChIKey of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is DUGWWBJWTSLMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-14-26-13-21(31-14)16-2-3-17-12-27-22(9-18(17)8-16)29-23(30)15-4-6-19(7-5-15)28-20(10-24)11-25/h2-3,8-9,12-13,15,19-20,28H,4-7,10-11H2,1H3,(H,27,29,30).
What are the key properties of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138559116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).