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

C25H27F2N3O2 — CID 91512759

IUPAC3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(CF)c2c1CC(N(CCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H27F2N3O2/c26-12-15-4-6-20(25(28)31)22-11-19(14-32-24(15)22)30(18-2-1-3-18)9-8-16-13-29-23-7-5-17(27)10-21(16)23/h4-7,10,13,18-19,29H,1-3,8-9,11-12,14H2,(H2,28,31)
InChIKeyIHKIDVYPRSNMQN-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.28
Rot. Bonds7

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

3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 91512759) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID91512759
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(CF)c2c1CC(N(CCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H27F2N3O2/c26-12-15-4-6-20(25(28)31)22-11-19(14-32-24(15)22)30(18-2-1-3-18)9-8-16-13-29-23-7-5-17(27)10-21(16)23/h4-7,10,13,18-19,29H,1-3,8-9,11-12,14H2,(H2,28,31)
InChIKeyIHKIDVYPRSNMQN-UHFFFAOYSA-N
XLogP4.28
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 25138744
3-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11845817
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclopentyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11466308
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-N-propan-2-yl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
CID 25140792
N-butyl-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11248961
3-[cyclobutyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide
CID 69441071
8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide
CID 91261317
3-[3-(5-chloro-1H-indol-3-yl)propyl-(cyclopropylmethyl)amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69439125
3-[3-(5-chloro-1H-indol-3-yl)propyl-ethylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69437957
(3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
CID 25139653
N-cyclobutyl-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 11845458
(3R)-8-fluoro-3-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
CID 25139365

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide (CID 91512759) is 3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide is NC(=O)c1ccc(CF)c2c1CC(N(CCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.
What is the InChIKey of 3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is IHKIDVYPRSNMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c26-12-15-4-6-20(25(28)31)22-11-19(14-32-24(15)22)30(18-2-1-3-18)9-8-16-13-29-23-7-5-17(27)10-21(16)23/h4-7,10,13,18-19,29H,1-3,8-9,11-12,14H2,(H2,28,31).
What are the key properties of 3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide?
3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 91512759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).