1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one

C24H22ClF3N4O3 — CID 162729015

IUPAC1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one
SMILESCC(=O)N1CCO[C@@H](Cn2c(-c3c(F)cc(N4CCCC4=O)cc3F)nc3cc(Cl)cc(F)c32)C1
InChIInChI=1S/C24H22ClF3N4O3/c1-13(33)30-5-6-35-16(11-30)12-32-23-19(28)7-14(25)8-20(23)29-24(32)22-17(26)9-15(10-18(22)27)31-4-2-3-21(31)34/h7-10,16H,2-6,11-12H2,1H3/t16-/m1/s1
InChIKeySTKZMKICKBUSOH-MRXNPFEDSA-N
MW506.91 g/mol
LogP4.15
Rot. Bonds4

About 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one

1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one (PubChem CID 162729015) has the molecular formula C24H22ClF3N4O3 and a molecular weight of 506.91 g/mol. Its IUPAC name is 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one
PubChem CID162729015
Molecular FormulaC24H22ClF3N4O3
Molecular Weight506.91 g/mol
Exact Mass506.13
IUPAC Name1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one
SMILESCC(=O)N1CCO[C@@H](Cn2c(-c3c(F)cc(N4CCCC4=O)cc3F)nc3cc(Cl)cc(F)c32)C1
InChIInChI=1S/C24H22ClF3N4O3/c1-13(33)30-5-6-35-16(11-30)12-32-23-19(28)7-14(25)8-20(23)29-24(32)22-17(26)9-15(10-18(22)27)31-4-2-3-21(31)34/h7-10,16H,2-6,11-12H2,1H3/t16-/m1/s1
InChIKeySTKZMKICKBUSOH-MRXNPFEDSA-N
XLogP4.15
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.91
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 174095072
CID 174095072
1-[3,5-difluoro-4-[7-methyl-3-[[(2S)-4-propanoylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]phenyl]pyrrolidin-2-one
CID 162354662
4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide
CID 170067187
1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one
CID 170067255
1-[4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]imidazolidin-2-one
CID 162354624
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561
methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate
CID 163637708
1-[(4-acetylmorpholin-2-yl)methyl]-3-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]urea
CID 118764614
2-[(2R)-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]morpholin-2-yl]acetic acid
CID 125119172
1-[(2R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]morpholin-4-yl]ethanone
CID 125440889
[2-(chloromethyl)morpholin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 81210108
1-[2-(2-hydroxyethyl)morpholin-4-yl]ethanone
CID 89469195

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one (CID 162729015) is 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one is CC(=O)N1CCO[C@@H](Cn2c(-c3c(F)cc(N4CCCC4=O)cc3F)nc3cc(Cl)cc(F)c32)C1.
What is the InChIKey of 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one?
The InChIKey is STKZMKICKBUSOH-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3/c1-13(33)30-5-6-35-16(11-30)12-32-23-19(28)7-14(25)8-20(23)29-24(32)22-17(26)9-15(10-18(22)27)31-4-2-3-21(31)34/h7-10,16H,2-6,11-12H2,1H3/t16-/m1/s1.
What are the key properties of 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one?
1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one has a molecular weight of 506.91 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 162729015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).