(5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

C26H28FN5O2 — CID 70875695

IUPAC(5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCCC(=O)C1=CC([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)CN1CC1CC1
InChIInChI=1S/C26H28FN5O2/c1-3-22(33)21-13-19(15-32(21)14-16-9-10-16)26(24(34)31(2)25(28)30-26)18-7-4-6-17(12-18)20-8-5-11-29-23(20)27/h4-8,11-13,16,19H,3,9-10,14-15H2,1-2H3,(H2,28,30)/t19?,26-/m0/s1
InChIKeyWJWYBLOPNLNFTA-SYCQMTRVSA-N
MW461.54 g/mol
LogP3.07
Rot. Bonds7

About (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (PubChem CID 70875695) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
PubChem CID70875695
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name(5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCCC(=O)C1=CC([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)CN1CC1CC1
InChIInChI=1S/C26H28FN5O2/c1-3-22(33)21-13-19(15-32(21)14-16-9-10-16)26(24(34)31(2)25(28)30-26)18-7-4-6-17(12-18)20-8-5-11-29-23(20)27/h4-8,11-13,16,19H,3,9-10,14-15H2,1-2H3,(H2,28,30)/t19?,26-/m0/s1
InChIKeyWJWYBLOPNLNFTA-SYCQMTRVSA-N
XLogP3.07
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (CID 70875695) is (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is CCC(=O)C1=CC([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)CN1CC1CC1.
What is the InChIKey of (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is WJWYBLOPNLNFTA-SYCQMTRVSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-3-22(33)21-13-19(15-32(21)14-16-9-10-16)26(24(34)31(2)25(28)30-26)18-7-4-6-17(12-18)20-8-5-11-29-23(20)27/h4-8,11-13,16,19H,3,9-10,14-15H2,1-2H3,(H2,28,30)/t19?,26-/m0/s1.
What are the key properties of (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 461.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 70875695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).