1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea

C24H21F3N4O2 — CID 122583122

IUPAC1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea
SMILESCOc1cc(F)c([C@@H]2CN=C(Nc3ccccc3)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C24H21F3N4O2/c1-33-17-11-19(26)21(20(27)12-17)18-13-28-23(29-15-5-3-2-4-6-15)22(18)31-24(32)30-16-9-7-14(25)8-10-16/h2-12,18,22H,13H2,1H3,(H,28,29)(H2,30,31,32)/t18-,22-/m0/s1
InChIKeyNILWVAXWGAFCKL-AVRDEDQJSA-N
MW454.45 g/mol
LogP4.91
Rot. Bonds5

About 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea

1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea (PubChem CID 122583122) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea
PubChem CID122583122
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea
SMILESCOc1cc(F)c([C@@H]2CN=C(Nc3ccccc3)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C24H21F3N4O2/c1-33-17-11-19(26)21(20(27)12-17)18-13-28-23(29-15-5-3-2-4-6-15)22(18)31-24(32)30-16-9-7-14(25)8-10-16/h2-12,18,22H,13H2,1H3,(H,28,29)(H2,30,31,32)/t18-,22-/m0/s1
InChIKeyNILWVAXWGAFCKL-AVRDEDQJSA-N
XLogP4.91
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(methanesulfonamido)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 140776267
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid
CID 122583028
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583030
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 122583171
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122583094
1-[(6R,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,6-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-7-yl]-3-(4-fluorophenyl)urea
CID 142352437
1-[(3S,4R)-4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582973
1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
CID 134347569
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea
CID 122583015

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea (CID 122583122) is 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea is COc1cc(F)c([C@@H]2CN=C(Nc3ccccc3)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea?
The InChIKey is NILWVAXWGAFCKL-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-33-17-11-19(26)21(20(27)12-17)18-13-28-23(29-15-5-3-2-4-6-15)22(18)31-24(32)30-16-9-7-14(25)8-10-16/h2-12,18,22H,13H2,1H3,(H,28,29)(H2,30,31,32)/t18-,22-/m0/s1.
What are the key properties of 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea?
1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea has a molecular weight of 454.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-5-anilino-3-(2,6-difluoro-4-methoxyphenyl)-3,4-dihydro-2H-pyrrol-4-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 122583122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).