5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C30H24F3N5O3 — CID 136628658

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccc(O)cc32)ccc1F
InChIInChI=1S/C30H24F3N5O3/c1-34-30(41)24-12-18(5-7-25(24)33)23-3-2-8-35-29(23)26(11-17-9-20(31)13-21(32)10-17)37-28(40)16-38-27-14-22(39)6-4-19(27)15-36-38/h2-10,12-15,26,39H,11,16H2,1H3,(H,34,41)(H,37,40)/t26-/m0/s1
InChIKeyWFTYWXZCWRYAGY-SANMLTNESA-N
MW559.55 g/mol
LogP4.68
Rot. Bonds8

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 136628658) has the molecular formula C30H24F3N5O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID136628658
Molecular FormulaC30H24F3N5O3
Molecular Weight559.55 g/mol
Exact Mass559.18
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccc(O)cc32)ccc1F
InChIInChI=1S/C30H24F3N5O3/c1-34-30(41)24-12-18(5-7-25(24)33)23-3-2-8-35-29(23)26(11-17-9-20(31)13-21(32)10-17)37-28(40)16-38-27-14-22(39)6-4-19(27)15-36-38/h2-10,12-15,26,39H,11,16H2,1H3,(H,34,41)(H,37,40)/t26-/m0/s1
InChIKeyWFTYWXZCWRYAGY-SANMLTNESA-N
XLogP4.68
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 136628658) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccc(O)cc32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is WFTYWXZCWRYAGY-SANMLTNESA-N. The full InChI is InChI=1S/C30H24F3N5O3/c1-34-30(41)24-12-18(5-7-25(24)33)23-3-2-8-35-29(23)26(11-17-9-20(31)13-21(32)10-17)37-28(40)16-38-27-14-22(39)6-4-19(27)15-36-38/h2-10,12-15,26,39H,11,16H2,1H3,(H,34,41)(H,37,40)/t26-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 559.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 136628658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).