(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C42H40N8O4 — CID 71598101

IUPAC(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCc1nc2ccccn2c1C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@H]3CCCN3C(=O)c3c(C)nc4ccccn34)cc2)cc1
InChIInChI=1S/C42H40N8O4/c1-27-37(49-23-5-3-11-35(49)43-27)41(53)47-25-7-9-33(47)39(51)45-31-19-15-29(16-20-31)13-14-30-17-21-32(22-18-30)46-40(52)34-10-8-26-48(34)42(54)38-28(2)44-36-12-4-6-24-50(36)38/h3-6,11-24,33-34H,7-10,25-26H2,1-2H3,(H,45,51)(H,46,52)/b14-13+/t33-,34-/m1/s1
InChIKeyCGAKPKYHKLOFGU-DYZNQRIRSA-N
MW720.83 g/mol
LogP6.26
Rot. Bonds8

About (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71598101) has the molecular formula C42H40N8O4 and a molecular weight of 720.83 g/mol. Its IUPAC name is (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71598101
Molecular FormulaC42H40N8O4
Molecular Weight720.83 g/mol
Exact Mass720.32
IUPAC Name(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCc1nc2ccccn2c1C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@H]3CCCN3C(=O)c3c(C)nc4ccccn34)cc2)cc1
InChIInChI=1S/C42H40N8O4/c1-27-37(49-23-5-3-11-35(49)43-27)41(53)47-25-7-9-33(47)39(51)45-31-19-15-29(16-20-31)13-14-30-17-21-32(22-18-30)46-40(52)34-10-8-26-48(34)42(54)38-28(2)44-36-12-4-6-24-50(36)38/h3-6,11-24,33-34H,7-10,25-26H2,1-2H3,(H,45,51)(H,46,52)/b14-13+/t33-,34-/m1/s1
InChIKeyCGAKPKYHKLOFGU-DYZNQRIRSA-N
XLogP6.26
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Lerociclib
CID 86269224
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N-phenyl-6-(pyrid-2-yl)imidazo[1,2-a]pyridine-2-carboxamide
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CID 57383477
4-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469439
Pyrrolo[2,3-d]pyrimidine derivative 10
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CID 168277891
(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 15979755
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CID 53467342
7-chloro-2-ethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469409
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 71598101) is (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is Cc1nc2ccccn2c1C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@H]3CCCN3C(=O)c3c(C)nc4ccccn34)cc2)cc1.
What is the InChIKey of (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is CGAKPKYHKLOFGU-DYZNQRIRSA-N. The full InChI is InChI=1S/C42H40N8O4/c1-27-37(49-23-5-3-11-35(49)43-27)41(53)47-25-7-9-33(47)39(51)45-31-19-15-29(16-20-31)13-14-30-17-21-32(22-18-30)46-40(52)34-10-8-26-48(34)42(54)38-28(2)44-36-12-4-6-24-50(36)38/h3-6,11-24,33-34H,7-10,25-26H2,1-2H3,(H,45,51)(H,46,52)/b14-13+/t33-,34-/m1/s1.
What are the key properties of (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 720.83 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71598101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).