N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine

C31H39FN6 — CID 59021516

IUPACN-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine
SMILESCC1(C)CN(CCCCN2CCCC2)c2cc(Nc3nccc4c3CCN(c3ncccc3F)C4)ccc21
InChIInChI=1S/C31H39FN6/c1-31(2)22-38(18-6-5-17-36-15-3-4-16-36)28-20-24(9-10-26(28)31)35-29-25-12-19-37(21-23(25)11-14-33-29)30-27(32)8-7-13-34-30/h7-11,13-14,20H,3-6,12,15-19,21-22H2,1-2H3,(H,33,35)
InChIKeyXYYIAGKPXYMAQJ-UHFFFAOYSA-N
MW514.69 g/mol
LogP5.90
Rot. Bonds8

About N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine

N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine (PubChem CID 59021516) has the molecular formula C31H39FN6 and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine
PubChem CID59021516
Molecular FormulaC31H39FN6
Molecular Weight514.69 g/mol
Exact Mass514.32
IUPAC NameN-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine
SMILESCC1(C)CN(CCCCN2CCCC2)c2cc(Nc3nccc4c3CCN(c3ncccc3F)C4)ccc21
InChIInChI=1S/C31H39FN6/c1-31(2)22-38(18-6-5-17-36-15-3-4-16-36)28-20-24(9-10-26(28)31)35-29-25-12-19-37(21-23(25)11-14-33-29)30-27(32)8-7-13-34-30/h7-11,13-14,20H,3-6,12,15-19,21-22H2,1-2H3,(H,33,35)
InChIKeyXYYIAGKPXYMAQJ-UHFFFAOYSA-N
XLogP5.90
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
The IUPAC name of N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine (CID 59021516) is N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine.
What is the SMILES notation for N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
The canonical SMILES for N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine is CC1(C)CN(CCCCN2CCCC2)c2cc(Nc3nccc4c3CCN(c3ncccc3F)C4)ccc21.
What is the InChIKey of N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
The InChIKey is XYYIAGKPXYMAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6/c1-31(2)22-38(18-6-5-17-36-15-3-4-16-36)28-20-24(9-10-26(28)31)35-29-25-12-19-37(21-23(25)11-14-33-29)30-27(32)8-7-13-34-30/h7-11,13-14,20H,3-6,12,15-19,21-22H2,1-2H3,(H,33,35).
What are the key properties of N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine has a molecular weight of 514.69 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine is sourced from PubChem (CID 59021516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).