(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

C29H38F2N4O2 — CID 58191779

IUPAC(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1cc(N(C)c2ccc(F)cc2)ncc1F)C1CCCCC1
InChIInChI=1S/C29H38F2N4O2/c1-19(32-2)27(36)16-23(20-8-5-4-6-9-20)29(37)35-15-7-10-26(35)24-17-28(33-18-25(24)31)34(3)22-13-11-21(30)12-14-22/h11-14,17-20,23,26,32H,4-10,15-16H2,1-3H3/t19-,23-,26-/m0/s1
InChIKeyGREKSDYLCRGAHX-CZZAQMAHSA-N
MW512.65 g/mol
LogP5.55
Rot. Bonds9

About (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (PubChem CID 58191779) has the molecular formula C29H38F2N4O2 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.

Molecular Properties

Compound Name(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
PubChem CID58191779
Molecular FormulaC29H38F2N4O2
Molecular Weight512.65 g/mol
Exact Mass512.30
IUPAC Name(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1cc(N(C)c2ccc(F)cc2)ncc1F)C1CCCCC1
InChIInChI=1S/C29H38F2N4O2/c1-19(32-2)27(36)16-23(20-8-5-4-6-9-20)29(37)35-15-7-10-26(35)24-17-28(33-18-25(24)31)34(3)22-13-11-21(30)12-14-22/h11-14,17-20,23,26,32H,4-10,15-16H2,1-3H3/t19-,23-,26-/m0/s1
InChIKeyGREKSDYLCRGAHX-CZZAQMAHSA-N
XLogP5.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione with MolForge

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Related Compounds

(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58515411
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluoro-N-methylanilino)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857541
2-cyclohexyl-1-[2-[2-(6-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111901
N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 71133710
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857542
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515453
2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111858
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515441
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 71133740
N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
CID 58515438

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The IUPAC name of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (CID 58191779) is (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.
What is the SMILES notation for (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The canonical SMILES for (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1cc(N(C)c2ccc(F)cc2)ncc1F)C1CCCCC1.
What is the InChIKey of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The InChIKey is GREKSDYLCRGAHX-CZZAQMAHSA-N. The full InChI is InChI=1S/C29H38F2N4O2/c1-19(32-2)27(36)16-23(20-8-5-4-6-9-20)29(37)35-15-7-10-26(35)24-17-28(33-18-25(24)31)34(3)22-13-11-21(30)12-14-22/h11-14,17-20,23,26,32H,4-10,15-16H2,1-3H3/t19-,23-,26-/m0/s1.
What are the key properties of (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione has a molecular weight of 512.65 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 58191779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).