(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide

C36H29Cl2FN8O3 — CID 42634408

IUPAC(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)NC4(c5ccccn5)CC4)CC3)n21
InChIInChI=1S/C36H29Cl2FN8O3/c1-34(16-21-5-7-22(8-6-21)23-17-40-20-41-18-23)32(50)46(24-14-25(37)29(39)26(38)15-24)33-43-19-27(47(33)34)30(48)44-36(11-12-36)31(49)45-35(9-10-35)28-4-2-3-13-42-28/h2-8,13-15,17-20H,9-12,16H2,1H3,(H,44,48)(H,45,49)/t34-/m1/s1
InChIKeyKXGQNRFTZNHLKA-UUWRZZSWSA-N
MW711.59 g/mol
LogP5.89
Rot. Bonds9

About (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide

(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide (PubChem CID 42634408) has the molecular formula C36H29Cl2FN8O3 and a molecular weight of 711.59 g/mol. Its IUPAC name is (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide
PubChem CID42634408
Molecular FormulaC36H29Cl2FN8O3
Molecular Weight711.59 g/mol
Exact Mass710.17
IUPAC Name(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)NC4(c5ccccn5)CC4)CC3)n21
InChIInChI=1S/C36H29Cl2FN8O3/c1-34(16-21-5-7-22(8-6-21)23-17-40-20-41-18-23)32(50)46(24-14-25(37)29(39)26(38)15-24)33-43-19-27(47(33)34)30(48)44-36(11-12-36)31(49)45-35(9-10-35)28-4-2-3-13-42-28/h2-8,13-15,17-20H,9-12,16H2,1H3,(H,44,48)(H,45,49)/t34-/m1/s1
InChIKeyKXGQNRFTZNHLKA-UUWRZZSWSA-N
XLogP5.89
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide?
The IUPAC name of (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide (CID 42634408) is (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide.
What is the SMILES notation for (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide?
The canonical SMILES for (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide is C[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)NC4(c5ccccn5)CC4)CC3)n21.
What is the InChIKey of (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide?
The InChIKey is KXGQNRFTZNHLKA-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H29Cl2FN8O3/c1-34(16-21-5-7-22(8-6-21)23-17-40-20-41-18-23)32(50)46(24-14-25(37)29(39)26(38)15-24)33-43-19-27(47(33)34)30(48)44-36(11-12-36)31(49)45-35(9-10-35)28-4-2-3-13-42-28/h2-8,13-15,17-20H,9-12,16H2,1H3,(H,44,48)(H,45,49)/t34-/m1/s1.
What are the key properties of (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide?
(5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide has a molecular weight of 711.59 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazole-3-carboxamide is sourced from PubChem (CID 42634408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).