8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one

C22H27F2N5O3 — CID 164620863

IUPAC8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one
SMILESCc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O
InChIInChI=1S/C22H27F2N5O3/c1-13-10-16-17(14-4-8-32-9-5-14)11-26-19(18(16)28-20(13)30)27-15-2-6-29(7-3-15)21(31)22(23,24)12-25/h4,10-11,15H,2-3,5-9,12,25H2,1H3,(H,26,27)(H,28,30)
InChIKeyYTQRBAXLTKDECT-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.03
Rot. Bonds5

About 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one

8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one (PubChem CID 164620863) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one
PubChem CID164620863
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one
SMILESCc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O
InChIInChI=1S/C22H27F2N5O3/c1-13-10-16-17(14-4-8-32-9-5-14)11-26-19(18(16)28-20(13)30)27-15-2-6-29(7-3-15)21(31)22(23,24)12-25/h4,10-11,15H,2-3,5-9,12,25H2,1H3,(H,26,27)(H,28,30)
InChIKeyYTQRBAXLTKDECT-UHFFFAOYSA-N
XLogP2.03
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one?
The IUPAC name of 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one (CID 164620863) is 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one.
What is the SMILES notation for 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one?
The canonical SMILES for 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one is Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O.
What is the InChIKey of 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one?
The InChIKey is YTQRBAXLTKDECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-13-10-16-17(14-4-8-32-9-5-14)11-26-19(18(16)28-20(13)30)27-15-2-6-29(7-3-15)21(31)22(23,24)12-25/h4,10-11,15H,2-3,5-9,12,25H2,1H3,(H,26,27)(H,28,30).
What are the key properties of 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one?
8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one has a molecular weight of 447.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-1H-1,7-naphthyridin-2-one is sourced from PubChem (CID 164620863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).