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

C32H25Cl2FN8O3 — CID 58430992

IUPAC(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide
SMILESC[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)NC4(c5cccnn5)CC4)CC3)n21
InChIInChI=1S/C32H25Cl2FN8O3/c1-30(15-18-4-6-19(16-36)7-5-18)28(46)42(20-13-21(33)25(35)22(34)14-20)29-37-17-23(43(29)30)26(44)39-32(10-11-32)27(45)40-31(8-9-31)24-3-2-12-38-41-24/h2-7,12-14,17H,8-11,15H2,1H3,(H,39,44)(H,40,45)/t30-/m1/s1
InChIKeyPZYOAJDSYRDIFO-SSEXGKCCSA-N
MW659.51 g/mol
LogP4.69
Rot. Bonds8

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

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide (PubChem CID 58430992) has the molecular formula C32H25Cl2FN8O3 and a molecular weight of 659.51 g/mol. Its IUPAC name is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide
PubChem CID58430992
Molecular FormulaC32H25Cl2FN8O3
Molecular Weight659.51 g/mol
Exact Mass658.14
IUPAC Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide
SMILESC[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)NC4(c5cccnn5)CC4)CC3)n21
InChIInChI=1S/C32H25Cl2FN8O3/c1-30(15-18-4-6-19(16-36)7-5-18)28(46)42(20-13-21(33)25(35)22(34)14-20)29-37-17-23(43(29)30)26(44)39-32(10-11-32)27(45)40-31(8-9-31)24-3-2-12-38-41-24/h2-7,12-14,17H,8-11,15H2,1H3,(H,39,44)(H,40,45)/t30-/m1/s1
InChIKeyPZYOAJDSYRDIFO-SSEXGKCCSA-N
XLogP4.69
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide?
The IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide (CID 58430992) is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide.
What is the SMILES notation for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide?
The canonical SMILES for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide is C[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)NC4(c5cccnn5)CC4)CC3)n21.
What is the InChIKey of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide?
The InChIKey is PZYOAJDSYRDIFO-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H25Cl2FN8O3/c1-30(15-18-4-6-19(16-36)7-5-18)28(46)42(20-13-21(33)25(35)22(34)14-20)29-37-17-23(43(29)30)26(44)39-32(10-11-32)27(45)40-31(8-9-31)24-3-2-12-38-41-24/h2-7,12-14,17H,8-11,15H2,1H3,(H,39,44)(H,40,45)/t30-/m1/s1.
What are the key properties of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide?
(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide has a molecular weight of 659.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide is sourced from PubChem (CID 58430992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).