(3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C23H31F2N5O2 — CID 69371670

IUPAC(3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCN(C)c1ncc([C@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1
InChIInChI=1S/C23H31F2N5O2/c1-30(2)22-27-14-18(15-28-22)17(12-20(31)32)13-23(24,25)10-4-3-7-19-9-8-16-6-5-11-26-21(16)29-19/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,26,29)(H,31,32)/t17-/m1/s1
InChIKeyNHSHAZMUUQYILO-QGZVFWFLSA-N
MW447.53 g/mol
LogP4.29
Rot. Bonds11

About (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 69371670) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID69371670
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name(3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCN(C)c1ncc([C@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1
InChIInChI=1S/C23H31F2N5O2/c1-30(2)22-27-14-18(15-28-22)17(12-20(31)32)13-23(24,25)10-4-3-7-19-9-8-16-6-5-11-26-21(16)29-19/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,26,29)(H,31,32)/t17-/m1/s1
InChIKeyNHSHAZMUUQYILO-QGZVFWFLSA-N
XLogP4.29
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 69371670) is (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is CN(C)c1ncc([C@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1.
What is the InChIKey of (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is NHSHAZMUUQYILO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-30(2)22-27-14-18(15-28-22)17(12-20(31)32)13-23(24,25)10-4-3-7-19-9-8-16-6-5-11-26-21(16)29-19/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,26,29)(H,31,32)/t17-/m1/s1.
What are the key properties of (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 447.53 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 69371670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).