methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate

C25H18Cl3N9O3 — CID 140675062

IUPACmethyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]c2Cl)nc1
InChIInChI=1S/C25H18Cl3N9O3/c1-40-25(39)30-13-3-4-15(29-10-13)22-23(28)33-24(32-22)18-6-7-20-31-16(9-21(38)37(18)20)14-8-12(26)2-5-17(14)36-11-19(27)34-35-36/h2-5,8-11,18H,6-7H2,1H3,(H,30,39)(H,32,33)/t18-/m0/s1
InChIKeyPVGOHXPQOUTHGO-SFHVURJKSA-N
MW598.84 g/mol
LogP4.95
Rot. Bonds5

About methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate

methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate (PubChem CID 140675062) has the molecular formula C25H18Cl3N9O3 and a molecular weight of 598.84 g/mol. Its IUPAC name is methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate
PubChem CID140675062
Molecular FormulaC25H18Cl3N9O3
Molecular Weight598.84 g/mol
Exact Mass597.06
IUPAC Namemethyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]c2Cl)nc1
InChIInChI=1S/C25H18Cl3N9O3/c1-40-25(39)30-13-3-4-15(29-10-13)22-23(28)33-24(32-22)18-6-7-20-31-16(9-21(38)37(18)20)14-8-12(26)2-5-17(14)36-11-19(27)34-35-36/h2-5,8-11,18H,6-7H2,1H3,(H,30,39)(H,32,33)/t18-/m0/s1
InChIKeyPVGOHXPQOUTHGO-SFHVURJKSA-N
XLogP4.95
TPSA145.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.84
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate with MolForge

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Related Compounds

2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate
CID 140675146
methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate
CID 121404856
4-[2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]benzamide;formic acid
CID 118105934
(6S)-6-[5-chloro-4-[6-(2-methoxyethylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 118106746
[4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid
CID 118106183
4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-N-methylthiophene-2-carboxamide
CID 134314676
methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 140675133
[4-[5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]-methylcarbamic acid
CID 118106160
5-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N,N-dimethylthiophene-2-carboxamide
CID 118106170
9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[5-fluoro-4-(5-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
CID 167067029
methyl N-[(10R,14S)-17-acetyl-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-16-thia-8-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 137415547
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide
CID 126553925

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate (CID 140675062) is methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate is COC(=O)Nc1ccc(-c2nc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]c2Cl)nc1.
What is the InChIKey of methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate?
The InChIKey is PVGOHXPQOUTHGO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H18Cl3N9O3/c1-40-25(39)30-13-3-4-15(29-10-13)22-23(28)33-24(32-22)18-6-7-20-31-16(9-21(38)37(18)20)14-8-12(26)2-5-17(14)36-11-19(27)34-35-36/h2-5,8-11,18H,6-7H2,1H3,(H,30,39)(H,32,33)/t18-/m0/s1.
What are the key properties of methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate?
methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate has a molecular weight of 598.84 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[5-chloro-2-[(6S)-2-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 140675062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).