3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide

C24H22FN5O2 — CID 147716176

IUPAC3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide
SMILESCOc1cc(C2=C(c3ccncc3)N=C(c3cc(C(=O)N(C)C)ccc3F)C2)cnc1N
InChIInChI=1S/C24H22FN5O2/c1-30(2)24(31)15-4-5-19(25)18(10-15)20-12-17(16-11-21(32-3)23(26)28-13-16)22(29-20)14-6-8-27-9-7-14/h4-11,13H,12H2,1-3H3,(H2,26,28)
InChIKeyGVQYPHQXBGSDDL-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.67
Rot. Bonds5

About 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide

3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide (PubChem CID 147716176) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide
PubChem CID147716176
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide
SMILESCOc1cc(C2=C(c3ccncc3)N=C(c3cc(C(=O)N(C)C)ccc3F)C2)cnc1N
InChIInChI=1S/C24H22FN5O2/c1-30(2)24(31)15-4-5-19(25)18(10-15)20-12-17(16-11-21(32-3)23(26)28-13-16)22(29-20)14-6-8-27-9-7-14/h4-11,13H,12H2,1-3H3,(H2,26,28)
InChIKeyGVQYPHQXBGSDDL-UHFFFAOYSA-N
XLogP3.67
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide (CID 147716176) is 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide is COc1cc(C2=C(c3ccncc3)N=C(c3cc(C(=O)N(C)C)ccc3F)C2)cnc1N.
What is the InChIKey of 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide?
The InChIKey is GVQYPHQXBGSDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-30(2)24(31)15-4-5-19(25)18(10-15)20-12-17(16-11-21(32-3)23(26)28-13-16)22(29-20)14-6-8-27-9-7-14/h4-11,13H,12H2,1-3H3,(H2,26,28).
What are the key properties of 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide?
3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide has a molecular weight of 431.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-amino-5-methoxy-3-pyridinyl)-5-pyridin-4-yl-3H-pyrrol-2-yl]-4-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 147716176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).