(2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide

C30H44FN5O — CID 154969408

IUPAC(2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESCc1cc2c(c(CNC(=O)[C@H](C)NCc3ccccn3)c1F)CCC2CNCCCNC1CCCCC1
InChIInChI=1S/C30H44FN5O/c1-21-17-27-23(18-32-14-8-16-33-24-9-4-3-5-10-24)12-13-26(27)28(29(21)31)20-36-30(37)22(2)35-19-25-11-6-7-15-34-25/h6-7,11,15,17,22-24,32-33,35H,3-5,8-10,12-14,16,18-20H2,1-2H3,(H,36,37)/t22-,23?/m0/s1
InChIKeyNYWWQYOPFFRIJS-NQCNTLBGSA-N
MW509.71 g/mol
LogP4.26
Rot. Bonds13

About (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide

(2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide (PubChem CID 154969408) has the molecular formula C30H44FN5O and a molecular weight of 509.71 g/mol. Its IUPAC name is (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
PubChem CID154969408
Molecular FormulaC30H44FN5O
Molecular Weight509.71 g/mol
Exact Mass509.35
IUPAC Name(2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESCc1cc2c(c(CNC(=O)[C@H](C)NCc3ccccn3)c1F)CCC2CNCCCNC1CCCCC1
InChIInChI=1S/C30H44FN5O/c1-21-17-27-23(18-32-14-8-16-33-24-9-4-3-5-10-24)12-13-26(27)28(29(21)31)20-36-30(37)22(2)35-19-25-11-6-7-15-34-25/h6-7,11,15,17,22-24,32-33,35H,3-5,8-10,12-14,16,18-20H2,1-2H3,(H,36,37)/t22-,23?/m0/s1
InChIKeyNYWWQYOPFFRIJS-NQCNTLBGSA-N
XLogP4.26
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.71
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide with MolForge

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Related Compounds

(2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969292
(2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969404
(2S)-N-[[3-[7-[[[4-amino-6-(pyridin-2-ylmethylamino)pyrimidin-2-yl]amino]methyl]-3-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]-1-[2-[3-(cyclohexylamino)propylamino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969304
(1S)-1-cycloheptyl-N-(pyridin-2-ylmethyl)ethanamine
CID 81391298
3-(cycloheptylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 109023192
N-(furan-2-ylmethyl)-2-(pyridin-2-ylmethylamino)propanamide
CID 43084599
N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide
CID 154969306
N-[(1R)-1-cyclohexyl-2-oxo-2-(3-pyridin-2-ylpropylamino)ethyl]-3,4-dimethylbenzamide
CID 144765836
oxalic acid;N-(pyridin-2-ylmethyl)cyclopentanamine
CID 17052919
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273
(1R)-1-cyclohexyl-N-(2-pyridin-2-ylethyl)ethanamine
CID 15206944
1-cyclohexyl-N-(2-pyridin-2-ylethyl)ethanamine
CID 15206943

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
The IUPAC name of (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide (CID 154969408) is (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
The canonical SMILES for (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide is Cc1cc2c(c(CNC(=O)[C@H](C)NCc3ccccn3)c1F)CCC2CNCCCNC1CCCCC1.
What is the InChIKey of (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
The InChIKey is NYWWQYOPFFRIJS-NQCNTLBGSA-N. The full InChI is InChI=1S/C30H44FN5O/c1-21-17-27-23(18-32-14-8-16-33-24-9-4-3-5-10-24)12-13-26(27)28(29(21)31)20-36-30(37)22(2)35-19-25-11-6-7-15-34-25/h6-7,11,15,17,22-24,32-33,35H,3-5,8-10,12-14,16,18-20H2,1-2H3,(H,36,37)/t22-,23?/m0/s1.
What are the key properties of (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?
(2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide has a molecular weight of 509.71 g/mol, XLogP of 4.26, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[[3-(cyclohexylamino)propylamino]methyl]-5-fluoro-6-methyl-2,3-dihydro-1H-inden-4-yl]methyl]-2-(pyridin-2-ylmethylamino)propanamide is sourced from PubChem (CID 154969408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).