(2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide

C36H49F3N6O5 — CID 154618098

IUPAC(2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)[C@@H](C)C2CCCCC2)c(F)c1
InChIInChI=1S/C36H49F3N6O5/c1-6-29(46)42-32(34(48)45-18-16-44(4)17-19-45)23(3)25-12-14-28(27(37)20-25)41-33(47)31(22(2)24-10-8-7-9-11-24)43-35(49)36(38,39)26-13-15-30(50-5)40-21-26/h12-15,20-24,31-32H,6-11,16-19H2,1-5H3,(H,41,47)(H,42,46)(H,43,49)/t22-,23-,31-,32+/m0/s1
InChIKeyBGFIGIQZFXXTQE-QWENJRSESA-N
MW702.82 g/mol
LogP4.43
Rot. Bonds13

About (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide

(2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide (PubChem CID 154618098) has the molecular formula C36H49F3N6O5 and a molecular weight of 702.82 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide
PubChem CID154618098
Molecular FormulaC36H49F3N6O5
Molecular Weight702.82 g/mol
Exact Mass702.37
IUPAC Name(2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)[C@@H](C)C2CCCCC2)c(F)c1
InChIInChI=1S/C36H49F3N6O5/c1-6-29(46)42-32(34(48)45-18-16-44(4)17-19-45)23(3)25-12-14-28(27(37)20-25)41-33(47)31(22(2)24-10-8-7-9-11-24)43-35(49)36(38,39)26-13-15-30(50-5)40-21-26/h12-15,20-24,31-32H,6-11,16-19H2,1-5H3,(H,41,47)(H,42,46)(H,43,49)/t22-,23-,31-,32+/m0/s1
InChIKeyBGFIGIQZFXXTQE-QWENJRSESA-N
XLogP4.43
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.82
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide with MolForge

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Related Compounds

(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(6-methoxy-3-pyridinyl)-N,N-dimethylacetamide
CID 56949757
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
4-(6-(18F)fluoro-3-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
CID 16105555
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methoxy-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 56949758
N-((4-fluorophenyl)(6-methoxypyridin-3-yl)methyl)-2-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11556070
N,N-diisopropyl-4-(3-(4-methoxybenzyl)ureido)-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068195
N-({1-[4-(6-Methoxy-pyridin-3-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46927117
N-[2-[[1-[4-(2-methoxypyridin-4-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46944853
2-[4-(6-Methoxypyridin-3-yl)cyclohexyl]amino-2-[1-(trans-3,4,5-trifluorocinnamoyl)-piperidin-4-yl]-acetamide
CID 57344315
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710324
6-(4-(4-(pyrrolidin-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710384
4-[2-(4-Methoxyphenyl)phenyl]-N-(4-pyridinylmethyl)-1-piperazinehexanamide
CID 71061887

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide?
The IUPAC name of (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide (CID 154618098) is (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide?
The canonical SMILES for (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)[C@@H](C)C2CCCCC2)c(F)c1.
What is the InChIKey of (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide?
The InChIKey is BGFIGIQZFXXTQE-QWENJRSESA-N. The full InChI is InChI=1S/C36H49F3N6O5/c1-6-29(46)42-32(34(48)45-18-16-44(4)17-19-45)23(3)25-12-14-28(27(37)20-25)41-33(47)31(22(2)24-10-8-7-9-11-24)43-35(49)36(38,39)26-13-15-30(50-5)40-21-26/h12-15,20-24,31-32H,6-11,16-19H2,1-5H3,(H,41,47)(H,42,46)(H,43,49)/t22-,23-,31-,32+/m0/s1.
What are the key properties of (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide?
(2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide has a molecular weight of 702.82 g/mol, XLogP of 4.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide is sourced from PubChem (CID 154618098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).