1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide

C35H39F4N5O5S — CID 11262623

IUPAC1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C35H39F4N5O5S/c1-33(2,36)20-27(31(46)43-26-6-5-19-44(21-28(26)45)50(48,49)29-7-3-4-18-41-29)42-30(35(37,38)39)24-10-8-22(9-11-24)23-12-14-25(15-13-23)34(16-17-34)32(40)47/h3-4,7-15,18,26-27,30,42H,5-6,16-17,19-21H2,1-2H3,(H2,40,47)(H,43,46)/t26?,27-,30-/m0/s1
InChIKeyYSOHNYZPMZLBAR-GEULSNLOSA-N
MW717.79 g/mol
LogP4.50
Rot. Bonds12

About 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide

1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 11262623) has the molecular formula C35H39F4N5O5S and a molecular weight of 717.79 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID11262623
Molecular FormulaC35H39F4N5O5S
Molecular Weight717.79 g/mol
Exact Mass717.26
IUPAC Name1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C35H39F4N5O5S/c1-33(2,36)20-27(31(46)43-26-6-5-19-44(21-28(26)45)50(48,49)29-7-3-4-18-41-29)42-30(35(37,38)39)24-10-8-22(9-11-24)23-12-14-25(15-13-23)34(16-17-34)32(40)47/h3-4,7-15,18,26-27,30,42H,5-6,16-17,19-21H2,1-2H3,(H2,40,47)(H,43,46)/t26?,27-,30-/m0/s1
InChIKeyYSOHNYZPMZLBAR-GEULSNLOSA-N
XLogP4.50
TPSA151.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.79
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide (CID 11262623) is 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is YSOHNYZPMZLBAR-GEULSNLOSA-N. The full InChI is InChI=1S/C35H39F4N5O5S/c1-33(2,36)20-27(31(46)43-26-6-5-19-44(21-28(26)45)50(48,49)29-7-3-4-18-41-29)42-30(35(37,38)39)24-10-8-22(9-11-24)23-12-14-25(15-13-23)34(16-17-34)32(40)47/h3-4,7-15,18,26-27,30,42H,5-6,16-17,19-21H2,1-2H3,(H2,40,47)(H,43,46)/t26?,27-,30-/m0/s1.
What are the key properties of 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 717.79 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1S)-2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]amino]ethyl]phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 11262623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).