tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C30H38F3N7O6 — CID 162540878

IUPACtert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCON(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C)c2F)nc1
InChIInChI=1S/C30H38F3N7O6/c1-18-8-11-22(37-16-18)30(32,33)17-38-21-10-9-19(15-34)20(24(21)31)14-23(41)36-12-13-44-40(27(43)46-29(5,6)7)25(35)39-26(42)45-28(2,3)4/h8-11,16,38H,12-14,17H2,1-7H3,(H,36,41)(H2,35,39,42)
InChIKeyWEBXQRDQCOKMDV-UHFFFAOYSA-N
MW649.67 g/mol
LogP4.68
Rot. Bonds10

About tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 162540878) has the molecular formula C30H38F3N7O6 and a molecular weight of 649.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID162540878
Molecular FormulaC30H38F3N7O6
Molecular Weight649.67 g/mol
Exact Mass649.28
IUPAC Nametert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCON(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C)c2F)nc1
InChIInChI=1S/C30H38F3N7O6/c1-18-8-11-22(37-16-18)30(32,33)17-38-21-10-9-19(15-34)20(24(21)31)14-23(41)36-12-13-44-40(27(43)46-29(5,6)7)25(35)39-26(42)45-28(2,3)4/h8-11,16,38H,12-14,17H2,1-7H3,(H,36,41)(H2,35,39,42)
InChIKeyWEBXQRDQCOKMDV-UHFFFAOYSA-N
XLogP4.68
TPSA181.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.67
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 162540878) is tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCON(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C)c2F)nc1.
What is the InChIKey of tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is WEBXQRDQCOKMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O6/c1-18-8-11-22(37-16-18)30(32,33)17-38-21-10-9-19(15-34)20(24(21)31)14-23(41)36-12-13-44-40(27(43)46-29(5,6)7)25(35)39-26(42)45-28(2,3)4/h8-11,16,38H,12-14,17H2,1-7H3,(H,36,41)(H2,35,39,42).
What are the key properties of tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 649.67 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 162540878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).