5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide

C27H24FN7O3 — CID 144555259

IUPAC5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide
SMILESCN(C)C(=O)Nc1cncc(C2=CC=C3NN=C(C(=O)Nc4ccc(Oc5ccccc5F)nc4)C3C2)c1
InChIInChI=1S/C27H24FN7O3/c1-35(2)27(37)32-19-11-17(13-29-14-19)16-7-9-22-20(12-16)25(34-33-22)26(36)31-18-8-10-24(30-15-18)38-23-6-4-3-5-21(23)28/h3-11,13-15,20,33H,12H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyICBOLTLTMIEYJY-UHFFFAOYSA-N
MW513.53 g/mol
LogP4.39
Rot. Bonds6

About 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide

5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide (PubChem CID 144555259) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide
PubChem CID144555259
Molecular FormulaC27H24FN7O3
Molecular Weight513.53 g/mol
Exact Mass513.19
IUPAC Name5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide
SMILESCN(C)C(=O)Nc1cncc(C2=CC=C3NN=C(C(=O)Nc4ccc(Oc5ccccc5F)nc4)C3C2)c1
InChIInChI=1S/C27H24FN7O3/c1-35(2)27(37)32-19-11-17(13-29-14-19)16-7-9-22-20(12-16)25(34-33-22)26(36)31-18-8-10-24(30-15-18)38-23-6-4-3-5-21(23)28/h3-11,13-15,20,33H,12H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyICBOLTLTMIEYJY-UHFFFAOYSA-N
XLogP4.39
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide (CID 144555259) is 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide is CN(C)C(=O)Nc1cncc(C2=CC=C3NN=C(C(=O)Nc4ccc(Oc5ccccc5F)nc4)C3C2)c1.
What is the InChIKey of 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide?
The InChIKey is ICBOLTLTMIEYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c1-35(2)27(37)32-19-11-17(13-29-14-19)16-7-9-22-20(12-16)25(34-33-22)26(36)31-18-8-10-24(30-15-18)38-23-6-4-3-5-21(23)28/h3-11,13-15,20,33H,12H2,1-2H3,(H,31,36)(H,32,37).
What are the key properties of 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide?
5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide has a molecular weight of 513.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]-3a,4-dihydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 144555259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).