N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C34H43F5N6O5 — CID 154677442

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
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)C2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C34H43F5N6O5/c1-5-26(46)42-28(31(48)45-16-14-44(3)15-17-45)20(2)22-6-8-25(24(35)18-22)41-30(47)29(21-10-12-33(36,37)13-11-21)43-32(49)34(38,39)23-7-9-27(50-4)40-19-23/h6-9,18-21,28-29H,5,10-17H2,1-4H3,(H,41,47)(H,42,46)(H,43,49)/t20-,28+,29-/m0/s1
InChIKeyGFFHABIQLUTYOP-MXXBPKCLSA-N
MW710.75 g/mol
LogP4.04
Rot. Bonds12

About N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 154677442) has the molecular formula C34H43F5N6O5 and a molecular weight of 710.75 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID154677442
Molecular FormulaC34H43F5N6O5
Molecular Weight710.75 g/mol
Exact Mass710.32
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
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)C2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C34H43F5N6O5/c1-5-26(46)42-28(31(48)45-16-14-44(3)15-17-45)20(2)22-6-8-25(24(35)18-22)41-30(47)29(21-10-12-33(36,37)13-11-21)43-32(49)34(38,39)23-7-9-27(50-4)40-19-23/h6-9,18-21,28-29H,5,10-17H2,1-4H3,(H,41,47)(H,42,46)(H,43,49)/t20-,28+,29-/m0/s1
InChIKeyGFFHABIQLUTYOP-MXXBPKCLSA-N
XLogP4.04
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.75
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 154677442) is N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide 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)C2CCC(F)(F)CC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is GFFHABIQLUTYOP-MXXBPKCLSA-N. The full InChI is InChI=1S/C34H43F5N6O5/c1-5-26(46)42-28(31(48)45-16-14-44(3)15-17-45)20(2)22-6-8-25(24(35)18-22)41-30(47)29(21-10-12-33(36,37)13-11-21)43-32(49)34(38,39)23-7-9-27(50-4)40-19-23/h6-9,18-21,28-29H,5,10-17H2,1-4H3,(H,41,47)(H,42,46)(H,43,49)/t20-,28+,29-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 710.75 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 154677442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).