2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide

C29H41ClF2N8O2 — CID 166811027

IUPAC2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)n1c(C/N=C(\N)c2cc(C(C)(C)C)c(Cl)cc2N)nc(C(F)F)c1C(=O)NC1CN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C29H41ClF2N8O2/c1-16(2)40-22(13-35-27(34)18-11-19(29(3,4)5)20(30)12-21(18)33)37-24(26(31)32)25(40)28(42)36-17-14-39(15-17)23(41)9-8-10-38(6)7/h8-9,11-12,16-17,26H,10,13-15,33H2,1-7H3,(H2,34,35)(H,36,42)/b9-8+
InChIKeyHDGQDCXYEAQIAQ-CMDGGOBGSA-N
MW607.15 g/mol
LogP3.90
Rot. Bonds10

About 2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide

2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide (PubChem CID 166811027) has the molecular formula C29H41ClF2N8O2 and a molecular weight of 607.15 g/mol. Its IUPAC name is 2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide
PubChem CID166811027
Molecular FormulaC29H41ClF2N8O2
Molecular Weight607.15 g/mol
Exact Mass606.30
IUPAC Name2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)n1c(C/N=C(\N)c2cc(C(C)(C)C)c(Cl)cc2N)nc(C(F)F)c1C(=O)NC1CN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C29H41ClF2N8O2/c1-16(2)40-22(13-35-27(34)18-11-19(29(3,4)5)20(30)12-21(18)33)37-24(26(31)32)25(40)28(42)36-17-14-39(15-17)23(41)9-8-10-38(6)7/h8-9,11-12,16-17,26H,10,13-15,33H2,1-7H3,(H2,34,35)(H,36,42)/b9-8+
InChIKeyHDGQDCXYEAQIAQ-CMDGGOBGSA-N
XLogP3.90
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.15
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of 2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide (CID 166811027) is 2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for 2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for 2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide is CC(C)n1c(C/N=C(\N)c2cc(C(C)(C)C)c(Cl)cc2N)nc(C(F)F)c1C(=O)NC1CN(C(=O)/C=C/CN(C)C)C1.
What is the InChIKey of 2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide?
The InChIKey is HDGQDCXYEAQIAQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H41ClF2N8O2/c1-16(2)40-22(13-35-27(34)18-11-19(29(3,4)5)20(30)12-21(18)33)37-24(26(31)32)25(40)28(42)36-17-14-39(15-17)23(41)9-8-10-38(6)7/h8-9,11-12,16-17,26H,10,13-15,33H2,1-7H3,(H2,34,35)(H,36,42)/b9-8+.
What are the key properties of 2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide?
2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide has a molecular weight of 607.15 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[amino-(2-amino-5-tert-butyl-4-chlorophenyl)methylidene]amino]methyl]-5-(difluoromethyl)-N-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 166811027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).