2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide

C26H34F3N7O2 — CID 166811016

IUPAC2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide
SMILESC=CC(=O)N1CC(F)[C@@H](NC(=O)c2c(C(F)F)nc(C/N=C(\N)c3cc(C(C)(C)C)c(C)cc3N)n2C)C1
InChIInChI=1S/C26H34F3N7O2/c1-7-20(37)36-11-16(27)18(12-36)33-25(38)22-21(23(28)29)34-19(35(22)6)10-32-24(31)14-9-15(26(3,4)5)13(2)8-17(14)30/h7-9,16,18,23H,1,10-12,30H2,2-6H3,(H2,31,32)(H,33,38)/t16?,18-/m0/s1
InChIKeyQSGAQGWMAHAHHP-DAFXYXGESA-N
MW533.60 g/mol
LogP2.92
Rot. Bonds7

About 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide

2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide (PubChem CID 166811016) has the molecular formula C26H34F3N7O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide
PubChem CID166811016
Molecular FormulaC26H34F3N7O2
Molecular Weight533.60 g/mol
Exact Mass533.27
IUPAC Name2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide
SMILESC=CC(=O)N1CC(F)[C@@H](NC(=O)c2c(C(F)F)nc(C/N=C(\N)c3cc(C(C)(C)C)c(C)cc3N)n2C)C1
InChIInChI=1S/C26H34F3N7O2/c1-7-20(37)36-11-16(27)18(12-36)33-25(38)22-21(23(28)29)34-19(35(22)6)10-32-24(31)14-9-15(26(3,4)5)13(2)8-17(14)30/h7-9,16,18,23H,1,10-12,30H2,2-6H3,(H2,31,32)(H,33,38)/t16?,18-/m0/s1
InChIKeyQSGAQGWMAHAHHP-DAFXYXGESA-N
XLogP2.92
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide (CID 166811016) is 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide is C=CC(=O)N1CC(F)[C@@H](NC(=O)c2c(C(F)F)nc(C/N=C(\N)c3cc(C(C)(C)C)c(C)cc3N)n2C)C1.
What is the InChIKey of 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is QSGAQGWMAHAHHP-DAFXYXGESA-N. The full InChI is InChI=1S/C26H34F3N7O2/c1-7-20(37)36-11-16(27)18(12-36)33-25(38)22-21(23(28)29)34-19(35(22)6)10-32-24(31)14-9-15(26(3,4)5)13(2)8-17(14)30/h7-9,16,18,23H,1,10-12,30H2,2-6H3,(H2,31,32)(H,33,38)/t16?,18-/m0/s1.
What are the key properties of 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide?
2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[amino-(2-amino-5-tert-butyl-4-methylphenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[(3S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 166811016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).