3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide

C25H26F3N3O2 — CID 69441071

IUPAC3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)c1ccc(F)c2c1OCC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)C2
InChIInChI=1S/C25H26F3N3O2/c26-15-9-19-14(12-30-23(19)22(28)10-15)3-2-8-31(16-4-1-5-16)17-11-20-21(27)7-6-18(25(29)32)24(20)33-13-17/h6-7,9-10,12,16-17,30H,1-5,8,11,13H2,(H2,29,32)
InChIKeyDBYJODATYFKXGI-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.47
Rot. Bonds7

About 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide

3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 69441071) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID69441071
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)c1ccc(F)c2c1OCC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)C2
InChIInChI=1S/C25H26F3N3O2/c26-15-9-19-14(12-30-23(19)22(28)10-15)3-2-8-31(16-4-1-5-16)17-11-20-21(27)7-6-18(25(29)32)24(20)33-13-17/h6-7,9-10,12,16-17,30H,1-5,8,11,13H2,(H2,29,32)
InChIKeyDBYJODATYFKXGI-UHFFFAOYSA-N
XLogP4.47
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide (CID 69441071) is 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)c1ccc(F)c2c1OCC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)C2.
What is the InChIKey of 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is DBYJODATYFKXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c26-15-9-19-14(12-30-23(19)22(28)10-15)3-2-8-31(16-4-1-5-16)17-11-20-21(27)7-6-18(25(29)32)24(20)33-13-17/h6-7,9-10,12,16-17,30H,1-5,8,11,13H2,(H2,29,32).
What are the key properties of 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide?
3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 69441071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).