(2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C38H39F2N5O — CID 58490737

IUPAC(2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](F)CN5)C4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C38H39F2N5O/c1-44(2)37(28-6-4-3-5-7-28)38(46)45-23-32(40)19-36(45)35-17-30(21-42-35)27-14-10-25(11-15-27)24-8-12-26(13-9-24)29-16-33(41-20-29)34-18-31(39)22-43-34/h3-15,20-21,31-32,34,36-37,43H,16-19,22-23H2,1-2H3/t31-,32-,34-,36-,37+/m0/s1
InChIKeyYBWLITLOWCMHSY-ADIXITAKSA-N
MW619.76 g/mol
LogP6.67
Rot. Bonds8

About (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58490737) has the molecular formula C38H39F2N5O and a molecular weight of 619.76 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID58490737
Molecular FormulaC38H39F2N5O
Molecular Weight619.76 g/mol
Exact Mass619.31
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](F)CN5)C4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C38H39F2N5O/c1-44(2)37(28-6-4-3-5-7-28)38(46)45-23-32(40)19-36(45)35-17-30(21-42-35)27-14-10-25(11-15-27)24-8-12-26(13-9-24)29-16-33(41-20-29)34-18-31(39)22-43-34/h3-15,20-21,31-32,34,36-37,43H,16-19,22-23H2,1-2H3/t31-,32-,34-,36-,37+/m0/s1
InChIKeyYBWLITLOWCMHSY-ADIXITAKSA-N
XLogP6.67
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

(2R)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 58490324
tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 58490390
(2R)-2-(diethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
CID 58490474
(2R)-2-(dimethylamino)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
CID 58490773
(2R)-2-(diethylamino)-1-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
CID 58490800
(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 58490802
(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 58490884
2-amino-N-[3-(3,4-difluorophenyl)-1-oxo-1-[4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide
CID 67175788
H-Ala-Phe(4-CF3)-Unk
CID 67176378
2-amino-N-[(2S)-1-oxo-1-[(2S,4R)-4-phenyl-2-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 67176380
2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 67176381
(2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide
CID 67176508

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 58490737) is (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](F)CN5)C4)cc3)cc2)C1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is YBWLITLOWCMHSY-ADIXITAKSA-N. The full InChI is InChI=1S/C38H39F2N5O/c1-44(2)37(28-6-4-3-5-7-28)38(46)45-23-32(40)19-36(45)35-17-30(21-42-35)27-14-10-25(11-15-27)24-8-12-26(13-9-24)29-16-33(41-20-29)34-18-31(39)22-43-34/h3-15,20-21,31-32,34,36-37,43H,16-19,22-23H2,1-2H3/t31-,32-,34-,36-,37+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 619.76 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58490737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).