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

C41H35Cl2FN10O5S — CID 42635480

IUPAC(5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cnc(C#N)nc3)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)NC4(c5ccc(CNS(=O)(=O)C6CC6)cn5)CC4)CC3)n21
InChIInChI=1S/C41H35Cl2FN10O5S/c1-39(16-23-2-5-25(6-3-23)26-20-47-33(17-45)48-21-26)37(57)53(27-14-29(42)34(44)30(43)15-27)38-49-22-31(54(38)39)35(55)51-41(12-13-41)36(56)52-40(10-11-40)32-9-4-24(18-46-32)19-50-60(58,59)28-7-8-28/h2-6,9,14-15,18,20-22,28,50H,7-8,10-13,16,19H2,1H3,(H,51,55)(H,52,56)/t39-/m1/s1
InChIKeyLRBRNWPVSYDFNI-LDLOPFEMSA-N
MW869.77 g/mol
LogP5.34
Rot. Bonds13

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

(5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide (PubChem CID 42635480) has the molecular formula C41H35Cl2FN10O5S and a molecular weight of 869.77 g/mol. Its IUPAC name is (5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
PubChem CID42635480
Molecular FormulaC41H35Cl2FN10O5S
Molecular Weight869.77 g/mol
Exact Mass868.19
IUPAC Name(5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
SMILESC[C@@]1(Cc2ccc(-c3cnc(C#N)nc3)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)NC4(c5ccc(CNS(=O)(=O)C6CC6)cn5)CC4)CC3)n21
InChIInChI=1S/C41H35Cl2FN10O5S/c1-39(16-23-2-5-25(6-3-23)26-20-47-33(17-45)48-21-26)37(57)53(27-14-29(42)34(44)30(43)15-27)38-49-22-31(54(38)39)35(55)51-41(12-13-41)36(56)52-40(10-11-40)32-9-4-24(18-46-32)19-50-60(58,59)28-7-8-28/h2-6,9,14-15,18,20-22,28,50H,7-8,10-13,16,19H2,1H3,(H,51,55)(H,52,56)/t39-/m1/s1
InChIKeyLRBRNWPVSYDFNI-LDLOPFEMSA-N
XLogP5.34
TPSA204.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.77
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-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-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
The IUPAC name of (5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide (CID 42635480) is (5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide.
What is the SMILES notation for (5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
The canonical SMILES for (5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide is C[C@@]1(Cc2ccc(-c3cnc(C#N)nc3)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)NC4(c5ccc(CNS(=O)(=O)C6CC6)cn5)CC4)CC3)n21.
What is the InChIKey of (5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
The InChIKey is LRBRNWPVSYDFNI-LDLOPFEMSA-N. The full InChI is InChI=1S/C41H35Cl2FN10O5S/c1-39(16-23-2-5-25(6-3-23)26-20-47-33(17-45)48-21-26)37(57)53(27-14-29(42)34(44)30(43)15-27)38-49-22-31(54(38)39)35(55)51-41(12-13-41)36(56)52-40(10-11-40)32-9-4-24(18-46-32)19-50-60(58,59)28-7-8-28/h2-6,9,14-15,18,20-22,28,50H,7-8,10-13,16,19H2,1H3,(H,51,55)(H,52,56)/t39-/m1/s1.
What are the key properties of (5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide?
(5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide has a molecular weight of 869.77 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[4-(2-cyanopyrimidin-5-yl)phenyl]methyl]-N-[1-[[1-[5-[(cyclopropylsulfonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide is sourced from PubChem (CID 42635480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).