5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide

C27H22FN7O3 — CID 89451022

IUPAC5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(C(=O)Nc4ccc(Oc5cccc(F)c5)nc4)c3c2)c1
InChIInChI=1S/C27H22FN7O3/c1-35(2)27(37)32-20-10-17(13-29-14-20)16-6-8-23-22(11-16)25(34-33-23)26(36)31-19-7-9-24(30-15-19)38-21-5-3-4-18(28)12-21/h3-15H,1-2H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyWYELZANPHXRLDC-UHFFFAOYSA-N
MW511.52 g/mol
LogP5.30
Rot. Bonds6

About 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89451022) has the molecular formula C27H22FN7O3 and a molecular weight of 511.52 g/mol. Its IUPAC name is 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89451022
Molecular FormulaC27H22FN7O3
Molecular Weight511.52 g/mol
Exact Mass511.18
IUPAC Name5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(C(=O)Nc4ccc(Oc5cccc(F)c5)nc4)c3c2)c1
InChIInChI=1S/C27H22FN7O3/c1-35(2)27(37)32-20-10-17(13-29-14-20)16-6-8-23-22(11-16)25(34-33-23)26(36)31-19-7-9-24(30-15-19)38-21-5-3-4-18(28)12-21/h3-15H,1-2H3,(H,31,36)(H,32,37)(H,33,34)
InChIKeyWYELZANPHXRLDC-UHFFFAOYSA-N
XLogP5.30
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89451022) is 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide is CN(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(C(=O)Nc4ccc(Oc5cccc(F)c5)nc4)c3c2)c1.
What is the InChIKey of 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is WYELZANPHXRLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O3/c1-35(2)27(37)32-20-10-17(13-29-14-20)16-6-8-23-22(11-16)25(34-33-23)26(36)31-19-7-9-24(30-15-19)38-21-5-3-4-18(28)12-21/h3-15H,1-2H3,(H,31,36)(H,32,37)(H,33,34).
What are the key properties of 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 511.52 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-(3-fluorophenoxy)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89451022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).