(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide

C35H47F3N6O5 — CID 162053938

IUPAC(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cnc(OC)nc2)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C35H47F3N6O5/c1-6-30(46)42-31(33(48)44-15-13-43(4)14-16-44)22(3)24-11-12-28(27(36)17-24)41-32(47)26(23-9-7-21(2)8-10-23)18-29(45)35(37,38)25-19-39-34(49-5)40-20-25/h11-12,17,19-23,26,31H,6-10,13-16,18H2,1-5H3,(H,41,47)(H,42,46)/t21?,22-,23?,26-,31+/m0/s1
InChIKeyNFLNNYAEDGGYIY-UCAWGJEISA-N
MW688.79 g/mol
LogP4.53
Rot. Bonds13

About (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide

(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide (PubChem CID 162053938) has the molecular formula C35H47F3N6O5 and a molecular weight of 688.79 g/mol. Its IUPAC name is (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide
PubChem CID162053938
Molecular FormulaC35H47F3N6O5
Molecular Weight688.79 g/mol
Exact Mass688.36
IUPAC Name(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cnc(OC)nc2)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C35H47F3N6O5/c1-6-30(46)42-31(33(48)44-15-13-43(4)14-16-44)22(3)24-11-12-28(27(36)17-24)41-32(47)26(23-9-7-21(2)8-10-23)18-29(45)35(37,38)25-19-39-34(49-5)40-20-25/h11-12,17,19-23,26,31H,6-10,13-16,18H2,1-5H3,(H,41,47)(H,42,46)/t21?,22-,23?,26-,31+/m0/s1
InChIKeyNFLNNYAEDGGYIY-UCAWGJEISA-N
XLogP4.53
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.79
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide with MolForge

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Related Compounds

(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide
CID 161254587
N-[(2R,3S)-3-[4-[[(2S)-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
CID 161426917
(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(4-propan-2-yl-1,2,5-oxadiazol-3-yl)butanamide
CID 162024895
2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 154677605
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 161254586
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide
CID 161469572
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]phenyl]-4-oxopentanamide
CID 160637552
N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]-2-(4-methylcyclohexyl)acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024751
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024967
(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
CID 162691426
N-[(2R,3S)-3-[4-[[2-[(1S)-2,3-dihydro-1H-inden-1-yl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155035326

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide?
The IUPAC name of (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide (CID 162053938) is (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide.
What is the SMILES notation for (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide?
The canonical SMILES for (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cnc(OC)nc2)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide?
The InChIKey is NFLNNYAEDGGYIY-UCAWGJEISA-N. The full InChI is InChI=1S/C35H47F3N6O5/c1-6-30(46)42-31(33(48)44-15-13-43(4)14-16-44)22(3)24-11-12-28(27(36)17-24)41-32(47)26(23-9-7-21(2)8-10-23)18-29(45)35(37,38)25-19-39-34(49-5)40-20-25/h11-12,17,19-23,26,31H,6-10,13-16,18H2,1-5H3,(H,41,47)(H,42,46)/t21?,22-,23?,26-,31+/m0/s1.
What are the key properties of (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide?
(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide has a molecular weight of 688.79 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(2-methoxypyrimidin-5-yl)-2-(4-methylcyclohexyl)-4-oxopentanamide is sourced from PubChem (CID 162053938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).