methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C29H32F3N7O3 — CID 129047359

IUPACmethyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESC=C1N(N)CCN1Cc1cccc(CN2CCn3nc(C(F)(F)F)c(C(=O)N[C@@H](C)c4ccc(C(=O)OC)cc4)c32)c1
InChIInChI=1S/C29H32F3N7O3/c1-18(22-7-9-23(10-8-22)28(41)42-3)34-26(40)24-25(29(30,31)32)35-39-14-12-37(27(24)39)17-21-6-4-5-20(15-21)16-36-11-13-38(33)19(36)2/h4-10,15,18H,2,11-14,16-17,33H2,1,3H3,(H,34,40)/t18-/m0/s1
InChIKeyGSQQPNXIESLLGF-SFHVURJKSA-N
MW583.62 g/mol
LogP3.66
Rot. Bonds8

About methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047359) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID129047359
Molecular FormulaC29H32F3N7O3
Molecular Weight583.62 g/mol
Exact Mass583.25
IUPAC Namemethyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESC=C1N(N)CCN1Cc1cccc(CN2CCn3nc(C(F)(F)F)c(C(=O)N[C@@H](C)c4ccc(C(=O)OC)cc4)c32)c1
InChIInChI=1S/C29H32F3N7O3/c1-18(22-7-9-23(10-8-22)28(41)42-3)34-26(40)24-25(29(30,31)32)35-39-14-12-37(27(24)39)17-21-6-4-5-20(15-21)16-36-11-13-38(33)19(36)2/h4-10,15,18H,2,11-14,16-17,33H2,1,3H3,(H,34,40)/t18-/m0/s1
InChIKeyGSQQPNXIESLLGF-SFHVURJKSA-N
XLogP3.66
TPSA108.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047359) is methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is C=C1N(N)CCN1Cc1cccc(CN2CCn3nc(C(F)(F)F)c(C(=O)N[C@@H](C)c4ccc(C(=O)OC)cc4)c32)c1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is GSQQPNXIESLLGF-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-18(22-7-9-23(10-8-22)28(41)42-3)34-26(40)24-25(29(30,31)32)35-39-14-12-37(27(24)39)17-21-6-4-5-20(15-21)16-36-11-13-38(33)19(36)2/h4-10,15,18H,2,11-14,16-17,33H2,1,3H3,(H,34,40)/t18-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 583.62 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[[3-[(3-amino-2-methylideneimidazolidin-1-yl)methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).