3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine

C29H27ClFN5 — CID 146407850

IUPAC3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCc1ncc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C29H27ClFN5/c1-3-36(4-2)14-6-8-27-25-17-32-13-11-20(25)24(18-34-27)22-16-28(23-15-19(30)9-10-26(23)31)35-29-21(22)7-5-12-33-29/h5,7,9-13,15-18H,3-4,6,8,14H2,1-2H3
InChIKeyWYWKOTPNOMUOGG-UHFFFAOYSA-N
MW500.02 g/mol
LogP6.97
Rot. Bonds8

About 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine

3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine (PubChem CID 146407850) has the molecular formula C29H27ClFN5 and a molecular weight of 500.02 g/mol. Its IUPAC name is 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine
PubChem CID146407850
Molecular FormulaC29H27ClFN5
Molecular Weight500.02 g/mol
Exact Mass499.19
IUPAC Name3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCc1ncc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C29H27ClFN5/c1-3-36(4-2)14-6-8-27-25-17-32-13-11-20(25)24(18-34-27)22-16-28(23-15-19(30)9-10-26(23)31)35-29-21(22)7-5-12-33-29/h5,7,9-13,15-18H,3-4,6,8,14H2,1-2H3
InChIKeyWYWKOTPNOMUOGG-UHFFFAOYSA-N
XLogP6.97
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine (CID 146407850) is 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine is CCN(CC)CCCc1ncc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12.
What is the InChIKey of 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine?
The InChIKey is WYWKOTPNOMUOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5/c1-3-36(4-2)14-6-8-27-25-17-32-13-11-20(25)24(18-34-27)22-16-28(23-15-19(30)9-10-26(23)31)35-29-21(22)7-5-12-33-29/h5,7,9-13,15-18H,3-4,6,8,14H2,1-2H3.
What are the key properties of 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine?
3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine has a molecular weight of 500.02 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 146407850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).