7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine

C18H27F2N3O — CID 146425936

IUPAC7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESCOc1cc(CCCCC(F)(F)[C@@H]2CCNC2)nc2c1CCCN2
InChIInChI=1S/C18H27F2N3O/c1-24-16-11-14(23-17-15(16)6-4-9-22-17)5-2-3-8-18(19,20)13-7-10-21-12-13/h11,13,21H,2-10,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyWNEGFBDFLKUXBW-CYBMUJFWSA-N
MW339.43 g/mol
LogP3.41
Rot. Bonds7

About 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine

7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 146425936) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

Compound Name7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine
PubChem CID146425936
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESCOc1cc(CCCCC(F)(F)[C@@H]2CCNC2)nc2c1CCCN2
InChIInChI=1S/C18H27F2N3O/c1-24-16-11-14(23-17-15(16)6-4-9-22-17)5-2-3-8-18(19,20)13-7-10-21-12-13/h11,13,21H,2-10,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyWNEGFBDFLKUXBW-CYBMUJFWSA-N
XLogP3.41
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
CID 146486162
2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid
CID 170053531
2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid
CID 169008210
2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 169008197
(2S)-2-[7-fluoro-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146433908
2-[7-fluoro-3-(2-methoxypropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146425963
2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417177
2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417250
(2S)-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[(1R)-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetic acid
CID 170053932
butan-2-yl 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetate
CID 177029489
ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
CID 146564544
ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 146423052

Frequently Asked Questions

What is the IUPAC name of 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine?
The IUPAC name of 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 146425936) is 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine.
What is the SMILES notation for 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine?
The canonical SMILES for 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine is COc1cc(CCCCC(F)(F)[C@@H]2CCNC2)nc2c1CCCN2.
What is the InChIKey of 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine?
The InChIKey is WNEGFBDFLKUXBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-24-16-11-14(23-17-15(16)6-4-9-22-17)5-2-3-8-18(19,20)13-7-10-21-12-13/h11,13,21H,2-10,12H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine?
7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 339.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5,5-difluoro-5-[(3R)-pyrrolidin-3-yl]pentyl]-5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 146425936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).