4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide

C21H24F2N6OS — CID 138586981

IUPAC4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3n2)s1
InChIInChI=1S/C21H24F2N6OS/c1-12-28-29-21(31-12)17-7-4-14-11-24-19(8-18(14)26-17)27-20(30)13-2-5-15(6-3-13)25-16(9-22)10-23/h4,7-8,11,13,15-16,25H,2-3,5-6,9-10H2,1H3,(H,24,27,30)
InChIKeyYCUNVBMCCBVIMC-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.85
Rot. Bonds7

About 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide

4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide (PubChem CID 138586981) has the molecular formula C21H24F2N6OS and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide
PubChem CID138586981
Molecular FormulaC21H24F2N6OS
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3n2)s1
InChIInChI=1S/C21H24F2N6OS/c1-12-28-29-21(31-12)17-7-4-14-11-24-19(8-18(14)26-17)27-20(30)13-2-5-15(6-3-13)25-16(9-22)10-23/h4,7-8,11,13,15-16,25H,2-3,5-6,9-10H2,1H3,(H,24,27,30)
InChIKeyYCUNVBMCCBVIMC-UHFFFAOYSA-N
XLogP3.85
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide (CID 138586981) is 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3n2)s1.
What is the InChIKey of 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide?
The InChIKey is YCUNVBMCCBVIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6OS/c1-12-28-29-21(31-12)17-7-4-14-11-24-19(8-18(14)26-17)27-20(30)13-2-5-15(6-3-13)25-16(9-22)10-23/h4,7-8,11,13,15-16,25H,2-3,5-6,9-10H2,1H3,(H,24,27,30).
What are the key properties of 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide?
4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-difluoropropan-2-ylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138586981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).