(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

C26H27FN4O2 — CID 25138744

IUPAC(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCN(C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIInChI=1S/C26H27FN4O2/c27-23-8-7-20(26(29)32)22-12-19(15-33-25(22)23)31(18-4-1-5-18)10-2-3-17-14-30-24-9-6-16(13-28)11-21(17)24/h6-9,11,14,18-19,30H,1-5,10,12,15H2,(H2,29,32)/t19-/m0/s1
InChIKeyXPYIYGNESFLQAX-IBGZPJMESA-N
MW446.53 g/mol
LogP4.07
Rot. Bonds7

About (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 25138744) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID25138744
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCN(C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIInChI=1S/C26H27FN4O2/c27-23-8-7-20(26(29)32)22-12-19(15-33-25(22)23)31(18-4-1-5-18)10-2-3-17-14-30-24-9-6-16(13-28)11-21(17)24/h6-9,11,14,18-19,30H,1-5,10,12,15H2,(H2,29,32)/t19-/m0/s1
InChIKeyXPYIYGNESFLQAX-IBGZPJMESA-N
XLogP4.07
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11845817
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
3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide
CID 91512759
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
3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide;3-[3-(7-chloro-1H-indol-3-yl)propyl-(cyclopropylmethyl)amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 160521794
(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
3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile
CID 69071210
3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69426695

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (CID 25138744) is (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is N#Cc1ccc2[nH]cc(CCCN(C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1.
What is the InChIKey of (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is XPYIYGNESFLQAX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27FN4O2/c27-23-8-7-20(26(29)32)22-12-19(15-33-25(22)23)31(18-4-1-5-18)10-2-3-17-14-30-24-9-6-16(13-28)11-21(17)24/h6-9,11,14,18-19,30H,1-5,10,12,15H2,(H2,29,32)/t19-/m0/s1.
What are the key properties of (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 25138744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).