5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C22H19F3N6O4 — CID 67160819

IUPAC5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3cc(C(=O)O)c[nH]3)c3c2nc(N)nc3C(F)(F)F)c1C
InChIInChI=1S/C22H19F3N6O4/c1-9-6-28-14(10(2)16(9)35-3)8-31-18-15(17(22(23,24)25)29-21(26)30-18)13(19(31)32)5-12-4-11(7-27-12)20(33)34/h4-7,27H,8H2,1-3H3,(H,33,34)(H2,26,29,30)/b13-5+
InChIKeyFHLPKITUPHSVEW-WLRTZDKTSA-N
MW488.43 g/mol
LogP3.21
Rot. Bonds5

About 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 67160819) has the molecular formula C22H19F3N6O4 and a molecular weight of 488.43 g/mol. Its IUPAC name is 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID67160819
Molecular FormulaC22H19F3N6O4
Molecular Weight488.43 g/mol
Exact Mass488.14
IUPAC Name5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3cc(C(=O)O)c[nH]3)c3c2nc(N)nc3C(F)(F)F)c1C
InChIInChI=1S/C22H19F3N6O4/c1-9-6-28-14(10(2)16(9)35-3)8-31-18-15(17(22(23,24)25)29-21(26)30-18)13(19(31)32)5-12-4-11(7-27-12)20(33)34/h4-7,27H,8H2,1-3H3,(H,33,34)(H2,26,29,30)/b13-5+
InChIKeyFHLPKITUPHSVEW-WLRTZDKTSA-N
XLogP3.21
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 67160819) is 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is COc1c(C)cnc(CN2C(=O)/C(=C/c3cc(C(=O)O)c[nH]3)c3c2nc(N)nc3C(F)(F)F)c1C.
What is the InChIKey of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is FHLPKITUPHSVEW-WLRTZDKTSA-N. The full InChI is InChI=1S/C22H19F3N6O4/c1-9-6-28-14(10(2)16(9)35-3)8-31-18-15(17(22(23,24)25)29-21(26)30-18)13(19(31)32)5-12-4-11(7-27-12)20(33)34/h4-7,27H,8H2,1-3H3,(H,33,34)(H2,26,29,30)/b13-5+.
What are the key properties of 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 488.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 67160819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).