(4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide

C37H39F5N4O4 — CID 178013792

IUPAC(4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESC=C(/C=C\c1cc(F)ccc1C)C(=O)NCC(=O)N1C[C@H](F)CC1C(=O)N[C@@H](C)c1cc2c(cc1/C=C/C1CC1)CCCN2C(=O)C(F)(F)F
InChIInChI=1S/C37H39F5N4O4/c1-21-7-13-28(38)16-25(21)11-6-22(2)34(48)43-19-33(47)46-20-29(39)17-32(46)35(49)44-23(3)30-18-31-27(15-26(30)12-10-24-8-9-24)5-4-14-45(31)36(50)37(40,41)42/h6-7,10-13,15-16,18,23-24,29,32H,2,4-5,8-9,14,17,19-20H2,1,3H3,(H,43,48)(H,44,49)/b11-6-,12-10+/t23-,29+,32?/m0/s1
InChIKeyAVNFOQHBYASPHP-HMFGXTJNSA-N
MW698.73 g/mol
LogP5.90
Rot. Bonds10

About (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide

(4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 178013792) has the molecular formula C37H39F5N4O4 and a molecular weight of 698.73 g/mol. Its IUPAC name is (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID178013792
Molecular FormulaC37H39F5N4O4
Molecular Weight698.73 g/mol
Exact Mass698.29
IUPAC Name(4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESC=C(/C=C\c1cc(F)ccc1C)C(=O)NCC(=O)N1C[C@H](F)CC1C(=O)N[C@@H](C)c1cc2c(cc1/C=C/C1CC1)CCCN2C(=O)C(F)(F)F
InChIInChI=1S/C37H39F5N4O4/c1-21-7-13-28(38)16-25(21)11-6-22(2)34(48)43-19-33(47)46-20-29(39)17-32(46)35(49)44-23(3)30-18-31-27(15-26(30)12-10-24-8-9-24)5-4-14-45(31)36(50)37(40,41)42/h6-7,10-13,15-16,18,23-24,29,32H,2,4-5,8-9,14,17,19-20H2,1,3H3,(H,43,48)(H,44,49)/b11-6-,12-10+/t23-,29+,32?/m0/s1
InChIKeyAVNFOQHBYASPHP-HMFGXTJNSA-N
XLogP5.90
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 178013792) is (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide is C=C(/C=C\c1cc(F)ccc1C)C(=O)NCC(=O)N1C[C@H](F)CC1C(=O)N[C@@H](C)c1cc2c(cc1/C=C/C1CC1)CCCN2C(=O)C(F)(F)F.
What is the InChIKey of (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is AVNFOQHBYASPHP-HMFGXTJNSA-N. The full InChI is InChI=1S/C37H39F5N4O4/c1-21-7-13-28(38)16-25(21)11-6-22(2)34(48)43-19-33(47)46-20-29(39)17-32(46)35(49)44-23(3)30-18-31-27(15-26(30)12-10-24-8-9-24)5-4-14-45(31)36(50)37(40,41)42/h6-7,10-13,15-16,18,23-24,29,32H,2,4-5,8-9,14,17,19-20H2,1,3H3,(H,43,48)(H,44,49)/b11-6-,12-10+/t23-,29+,32?/m0/s1.
What are the key properties of (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 698.73 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1S)-1-[6-[(E)-2-cyclopropylethenyl]-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-7-yl]ethyl]-4-fluoro-1-[2-[[(Z)-4-(5-fluoro-2-methylphenyl)-2-methylidenebut-3-enoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178013792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).