(2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen

C34H36F3N5O7 — CID 153403074

IUPAC(2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)ccc3n2C(=O)OCc2ccc(F)cc2F)c1=O.[H][H]
InChIInChI=1S/C34H34F3N5O7.H2/c1-39(2)30(43)10-6-5-9-29(49-33(46)40(3)4)31(44)38-27-8-7-15-41(32(27)45)19-25-17-22-16-23(35)13-14-28(22)42(25)34(47)48-20-21-11-12-24(36)18-26(21)37;/h6-8,10-18,29H,5,9,19-20H2,1-4H3,(H,38,44);1H/b10-6+;/t29-;/m0./s1
InChIKeyGXCXATHVECINOL-ZHRXAAPASA-N
MW683.68 g/mol
LogP5.13
Rot. Bonds11

About (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen

(2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen (PubChem CID 153403074) has the molecular formula C34H36F3N5O7 and a molecular weight of 683.68 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen
PubChem CID153403074
Molecular FormulaC34H36F3N5O7
Molecular Weight683.68 g/mol
Exact Mass683.26
IUPAC Name(2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)ccc3n2C(=O)OCc2ccc(F)cc2F)c1=O.[H][H]
InChIInChI=1S/C34H34F3N5O7.H2/c1-39(2)30(43)10-6-5-9-29(49-33(46)40(3)4)31(44)38-27-8-7-15-41(32(27)45)19-25-17-22-16-23(35)13-14-28(22)42(25)34(47)48-20-21-11-12-24(36)18-26(21)37;/h6-8,10-18,29H,5,9,19-20H2,1-4H3,(H,38,44);1H/b10-6+;/t29-;/m0./s1
InChIKeyGXCXATHVECINOL-ZHRXAAPASA-N
XLogP5.13
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen?
The IUPAC name of (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen (CID 153403074) is (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen.
What is the SMILES notation for (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen?
The canonical SMILES for (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)ccc3n2C(=O)OCc2ccc(F)cc2F)c1=O.[H][H].
What is the InChIKey of (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen?
The InChIKey is GXCXATHVECINOL-ZHRXAAPASA-N. The full InChI is InChI=1S/C34H34F3N5O7.H2/c1-39(2)30(43)10-6-5-9-29(49-33(46)40(3)4)31(44)38-27-8-7-15-41(32(27)45)19-25-17-22-16-23(35)13-14-28(22)42(25)34(47)48-20-21-11-12-24(36)18-26(21)37;/h6-8,10-18,29H,5,9,19-20H2,1-4H3,(H,38,44);1H/b10-6+;/t29-;/m0./s1.
What are the key properties of (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen?
(2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen has a molecular weight of 683.68 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 153403074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).