(2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide

C35H50F3N7O4 — CID 154677354

IUPAC(2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(NC(=O)C(F)(F)c2cnn(CC)c2)C2CCCCCC2)c(F)c1
InChIInChI=1S/C35H50F3N7O4/c1-6-29(46)41-30(31(47)44-18-16-43(5)17-19-44)23(3)24-14-15-28(27(36)20-24)40-32(48)34(4,25-12-10-8-9-11-13-25)42-33(49)35(37,38)26-21-39-45(7-2)22-26/h14-15,20-23,25,30H,6-13,16-19H2,1-5H3,(H,40,48)(H,41,46)(H,42,49)/t23-,30+,34+/m0/s1
InChIKeyBOTQOILKOKJEQH-ZBVGADEJSA-N
MW689.82 g/mol
LogP4.39
Rot. Bonds12

About (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide

(2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide (PubChem CID 154677354) has the molecular formula C35H50F3N7O4 and a molecular weight of 689.82 g/mol. Its IUPAC name is (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide
PubChem CID154677354
Molecular FormulaC35H50F3N7O4
Molecular Weight689.82 g/mol
Exact Mass689.39
IUPAC Name(2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(NC(=O)C(F)(F)c2cnn(CC)c2)C2CCCCCC2)c(F)c1
InChIInChI=1S/C35H50F3N7O4/c1-6-29(46)41-30(31(47)44-18-16-43(5)17-19-44)23(3)24-14-15-28(27(36)20-24)40-32(48)34(4,25-12-10-8-9-11-13-25)42-33(49)35(37,38)26-21-39-45(7-2)22-26/h14-15,20-23,25,30H,6-13,16-19H2,1-5H3,(H,40,48)(H,41,46)(H,42,49)/t23-,30+,34+/m0/s1
InChIKeyBOTQOILKOKJEQH-ZBVGADEJSA-N
XLogP4.39
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.82
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide?
The IUPAC name of (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide (CID 154677354) is (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide?
The canonical SMILES for (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(NC(=O)C(F)(F)c2cnn(CC)c2)C2CCCCCC2)c(F)c1.
What is the InChIKey of (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide?
The InChIKey is BOTQOILKOKJEQH-ZBVGADEJSA-N. The full InChI is InChI=1S/C35H50F3N7O4/c1-6-29(46)41-30(31(47)44-18-16-43(5)17-19-44)23(3)24-14-15-28(27(36)20-24)40-32(48)34(4,25-12-10-8-9-11-13-25)42-33(49)35(37,38)26-21-39-45(7-2)22-26/h14-15,20-23,25,30H,6-13,16-19H2,1-5H3,(H,40,48)(H,41,46)(H,42,49)/t23-,30+,34+/m0/s1.
What are the key properties of (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide?
(2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide has a molecular weight of 689.82 g/mol, XLogP of 4.39, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide is sourced from PubChem (CID 154677354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).