3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one

C34H40Cl2N8O5S — CID 123309620

IUPAC3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCc1cn(-c2ccc(Cl)cc2C=CC(=O)N2CC(C3CCN(S(C)(=O)=O)CC3)CC2c2nc(-c3ccc(NC(O)OC)cc3)c(Cl)[nH]2)nn1
InChIInChI=1S/C34H40Cl2N8O5S/c1-4-26-20-44(41-40-26)28-11-8-25(35)17-23(28)7-12-30(45)43-19-24(21-13-15-42(16-14-21)50(3,47)48)18-29(43)33-38-31(32(36)39-33)22-5-9-27(10-6-22)37-34(46)49-2/h5-12,17,20-21,24,29,34,37,46H,4,13-16,18-19H2,1-3H3,(H,38,39)
InChIKeyPGAHZWOBLCKUNF-UHFFFAOYSA-N
MW743.72 g/mol
LogP5.14
Rot. Bonds11

About 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one

3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 123309620) has the molecular formula C34H40Cl2N8O5S and a molecular weight of 743.72 g/mol. Its IUPAC name is 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID123309620
Molecular FormulaC34H40Cl2N8O5S
Molecular Weight743.72 g/mol
Exact Mass742.22
IUPAC Name3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCc1cn(-c2ccc(Cl)cc2C=CC(=O)N2CC(C3CCN(S(C)(=O)=O)CC3)CC2c2nc(-c3ccc(NC(O)OC)cc3)c(Cl)[nH]2)nn1
InChIInChI=1S/C34H40Cl2N8O5S/c1-4-26-20-44(41-40-26)28-11-8-25(35)17-23(28)7-12-30(45)43-19-24(21-13-15-42(16-14-21)50(3,47)48)18-29(43)33-38-31(32(36)39-33)22-5-9-27(10-6-22)37-34(46)49-2/h5-12,17,20-21,24,29,34,37,46H,4,13-16,18-19H2,1-3H3,(H,38,39)
InChIKeyPGAHZWOBLCKUNF-UHFFFAOYSA-N
XLogP5.14
TPSA158.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.72
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 156758096
methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 130216669
[4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid
CID 118107700
methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 172825904
[4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate
CID 122453063
methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 159139486
[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
CID 130194159
methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66939050
(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoic acid
CID 66938507
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-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
CID 123556055
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 123309620) is 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one is CCc1cn(-c2ccc(Cl)cc2C=CC(=O)N2CC(C3CCN(S(C)(=O)=O)CC3)CC2c2nc(-c3ccc(NC(O)OC)cc3)c(Cl)[nH]2)nn1.
What is the InChIKey of 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PGAHZWOBLCKUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N8O5S/c1-4-26-20-44(41-40-26)28-11-8-25(35)17-23(28)7-12-30(45)43-19-24(21-13-15-42(16-14-21)50(3,47)48)18-29(43)33-38-31(32(36)39-33)22-5-9-27(10-6-22)37-34(46)49-2/h5-12,17,20-21,24,29,34,37,46H,4,13-16,18-19H2,1-3H3,(H,38,39).
What are the key properties of 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one?
3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 743.72 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123309620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).