(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide

C33H25Cl2FIN7O3 — CID 67389588

IUPAC(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[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(c5ccc(I)cn5)CC4)CC3)n21
InChIInChI=1S/C33H25Cl2FIN7O3/c1-31(14-18-2-4-19(15-38)5-3-18)29(47)43(21-12-22(34)26(36)23(35)13-21)30-40-17-24(44(30)31)27(45)41-33(10-11-33)28(46)42-32(8-9-32)25-7-6-20(37)16-39-25/h2-7,12-13,16-17H,8-11,14H2,1H3,(H,41,45)(H,42,46)/t31-/m1/s1
InChIKeyICASEJBHLFXZKX-WJOKGBTCSA-N
MW784.42 g/mol
LogP5.90
Rot. Bonds8

About (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide (PubChem CID 67389588) has the molecular formula C33H25Cl2FIN7O3 and a molecular weight of 784.42 g/mol. Its IUPAC name is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
PubChem CID67389588
Molecular FormulaC33H25Cl2FIN7O3
Molecular Weight784.42 g/mol
Exact Mass783.04
IUPAC Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[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(c5ccc(I)cn5)CC4)CC3)n21
InChIInChI=1S/C33H25Cl2FIN7O3/c1-31(14-18-2-4-19(15-38)5-3-18)29(47)43(21-12-22(34)26(36)23(35)13-21)30-40-17-24(44(30)31)27(45)41-33(10-11-33)28(46)42-32(8-9-32)25-7-6-20(37)16-39-25/h2-7,12-13,16-17H,8-11,14H2,1H3,(H,41,45)(H,42,46)/t31-/m1/s1
InChIKeyICASEJBHLFXZKX-WJOKGBTCSA-N
XLogP5.90
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.42
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
The IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide (CID 67389588) is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide.
What is the SMILES notation for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
The canonical SMILES for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[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(c5ccc(I)cn5)CC4)CC3)n21.
What is the InChIKey of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
The InChIKey is ICASEJBHLFXZKX-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H25Cl2FIN7O3/c1-31(14-18-2-4-19(15-38)5-3-18)29(47)43(21-12-22(34)26(36)23(35)13-21)30-40-17-24(44(30)31)27(45)41-33(10-11-33)28(46)42-32(8-9-32)25-7-6-20(37)16-39-25/h2-7,12-13,16-17H,8-11,14H2,1H3,(H,41,45)(H,42,46)/t31-/m1/s1.
What are the key properties of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide has a molecular weight of 784.42 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-(5-iodo-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide is sourced from PubChem (CID 67389588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).