3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one

C33H33N5O2 — CID 118125426

IUPAC3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one
SMILESCn1ncc2cc(-c3ccc(C4=NC(C)(c5ccccc5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIInChI=1S/C33H33N5O2/c1-33(28-6-4-3-5-7-28)32(40)38(21-22-16-17-37(20-22)31(39)25-12-13-25)30(35-33)24-10-8-23(9-11-24)26-14-15-29-27(18-26)19-34-36(29)2/h3-11,14-15,18-19,22,25H,12-13,16-17,20-21H2,1-2H3/t22-,33?/m1/s1
InChIKeyWJTQIMFAFSZXSH-LWMFVPLKSA-N
MW531.66 g/mol
LogP5.00
Rot. Bonds6

About 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one (PubChem CID 118125426) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one.

Molecular Properties

Compound Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one
PubChem CID118125426
Molecular FormulaC33H33N5O2
Molecular Weight531.66 g/mol
Exact Mass531.26
IUPAC Name3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one
SMILESCn1ncc2cc(-c3ccc(C4=NC(C)(c5ccccc5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
InChIInChI=1S/C33H33N5O2/c1-33(28-6-4-3-5-7-28)32(40)38(21-22-16-17-37(20-22)31(39)25-12-13-25)30(35-33)24-10-8-23(9-11-24)26-14-15-29-27(18-26)19-34-36(29)2/h3-11,14-15,18-19,22,25H,12-13,16-17,20-21H2,1-2H3/t22-,33?/m1/s1
InChIKeyWJTQIMFAFSZXSH-LWMFVPLKSA-N
XLogP5.00
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one?
The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one (CID 118125426) is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one.
What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one?
The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one is Cn1ncc2cc(-c3ccc(C4=NC(C)(c5ccccc5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21.
What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one?
The InChIKey is WJTQIMFAFSZXSH-LWMFVPLKSA-N. The full InChI is InChI=1S/C33H33N5O2/c1-33(28-6-4-3-5-7-28)32(40)38(21-22-16-17-37(20-22)31(39)25-12-13-25)30(35-33)24-10-8-23(9-11-24)26-14-15-29-27(18-26)19-34-36(29)2/h3-11,14-15,18-19,22,25H,12-13,16-17,20-21H2,1-2H3/t22-,33?/m1/s1.
What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one?
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one has a molecular weight of 531.66 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-2-[4-(1-methylindazol-5-yl)phenyl]-5-phenylimidazol-4-one is sourced from PubChem (CID 118125426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).