3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C30H25F2N5O3 — CID 136623788

IUPAC3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2cccc(C(N)=O)c2)c2cc(O)ccc12
InChIInChI=1S/C30H25F2N5O3/c1-17-24-8-7-23(38)15-27(24)37(36-17)16-28(39)35-26(12-18-10-21(31)14-22(32)11-18)29-25(6-3-9-34-29)19-4-2-5-20(13-19)30(33)40/h2-11,13-15,26,38H,12,16H2,1H3,(H2,33,40)(H,35,39)
InChIKeyNINIVKVFLTXDBM-UHFFFAOYSA-N
MW541.56 g/mol
LogP4.59
Rot. Bonds8

About 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 136623788) has the molecular formula C30H25F2N5O3 and a molecular weight of 541.56 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID136623788
Molecular FormulaC30H25F2N5O3
Molecular Weight541.56 g/mol
Exact Mass541.19
IUPAC Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2cccc(C(N)=O)c2)c2cc(O)ccc12
InChIInChI=1S/C30H25F2N5O3/c1-17-24-8-7-23(38)15-27(24)37(36-17)16-28(39)35-26(12-18-10-21(31)14-22(32)11-18)29-25(6-3-9-34-29)19-4-2-5-20(13-19)30(33)40/h2-11,13-15,26,38H,12,16H2,1H3,(H2,33,40)(H,35,39)
InChIKeyNINIVKVFLTXDBM-UHFFFAOYSA-N
XLogP4.59
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 136623788) is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is Cc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2cccc(C(N)=O)c2)c2cc(O)ccc12.
What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is NINIVKVFLTXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O3/c1-17-24-8-7-23(38)15-27(24)37(36-17)16-28(39)35-26(12-18-10-21(31)14-22(32)11-18)29-25(6-3-9-34-29)19-4-2-5-20(13-19)30(33)40/h2-11,13-15,26,38H,12,16H2,1H3,(H2,33,40)(H,35,39).
What are the key properties of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 541.56 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136623788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).