6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide

C28H28FN5O5 — CID 166041445

IUPAC6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3cnc(OC)c(C(=O)NCc4ccc(F)cc4OC4CCOCC4)c3)ccc12
InChIInChI=1S/C28H28FN5O5/c1-30-27(36)25-21-6-4-16(12-23(21)33-34-25)18-11-22(28(37-2)32-15-18)26(35)31-14-17-3-5-19(29)13-24(17)39-20-7-9-38-10-8-20/h3-6,11-13,15,20H,7-10,14H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)
InChIKeyDQPCPMGNMIMOAG-UHFFFAOYSA-N
MW533.56 g/mol
LogP3.62
Rot. Bonds8

About 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide

6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide (PubChem CID 166041445) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide
PubChem CID166041445
Molecular FormulaC28H28FN5O5
Molecular Weight533.56 g/mol
Exact Mass533.21
IUPAC Name6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide
SMILESCNC(=O)c1n[nH]c2cc(-c3cnc(OC)c(C(=O)NCc4ccc(F)cc4OC4CCOCC4)c3)ccc12
InChIInChI=1S/C28H28FN5O5/c1-30-27(36)25-21-6-4-16(12-23(21)33-34-25)18-11-22(28(37-2)32-15-18)26(35)31-14-17-3-5-19(29)13-24(17)39-20-7-9-38-10-8-20/h3-6,11-13,15,20H,7-10,14H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)
InChIKeyDQPCPMGNMIMOAG-UHFFFAOYSA-N
XLogP3.62
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide?
The IUPAC name of 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide (CID 166041445) is 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide?
The canonical SMILES for 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide is CNC(=O)c1n[nH]c2cc(-c3cnc(OC)c(C(=O)NCc4ccc(F)cc4OC4CCOCC4)c3)ccc12.
What is the InChIKey of 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide?
The InChIKey is DQPCPMGNMIMOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-30-27(36)25-21-6-4-16(12-23(21)33-34-25)18-11-22(28(37-2)32-15-18)26(35)31-14-17-3-5-19(29)13-24(17)39-20-7-9-38-10-8-20/h3-6,11-13,15,20H,7-10,14H2,1-2H3,(H,30,36)(H,31,35)(H,33,34).
What are the key properties of 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide?
6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[4-fluoro-2-(oxan-4-yloxy)phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide is sourced from PubChem (CID 166041445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).