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

C29H22F3N5O3 — CID 136623770

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccc(O)cc32)ccc1F
InChIInChI=1S/C29H22F3N5O3/c30-19-8-16(9-20(31)12-19)10-25(36-27(39)15-37-26-13-21(38)5-3-18(26)14-35-37)28-22(2-1-7-34-28)17-4-6-24(32)23(11-17)29(33)40/h1-9,11-14,25,38H,10,15H2,(H2,33,40)(H,36,39)/t25-/m0/s1
InChIKeyKFCHPZSAXKDNFR-VWLOTQADSA-N
MW545.52 g/mol
LogP4.42
Rot. Bonds8

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 136623770) has the molecular formula C29H22F3N5O3 and a molecular weight of 545.52 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-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID136623770
Molecular FormulaC29H22F3N5O3
Molecular Weight545.52 g/mol
Exact Mass545.17
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccc(O)cc32)ccc1F
InChIInChI=1S/C29H22F3N5O3/c30-19-8-16(9-20(31)12-19)10-25(36-27(39)15-37-26-13-21(38)5-3-18(26)14-35-37)28-22(2-1-7-34-28)17-4-6-24(32)23(11-17)29(33)40/h1-9,11-14,25,38H,10,15H2,(H2,33,40)(H,36,39)/t25-/m0/s1
InChIKeyKFCHPZSAXKDNFR-VWLOTQADSA-N
XLogP4.42
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 54.42
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-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 136623770) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
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-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=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-fluorobenzamide?
The InChIKey is KFCHPZSAXKDNFR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H22F3N5O3/c30-19-8-16(9-20(31)12-19)10-25(36-27(39)15-37-26-13-21(38)5-3-18(26)14-35-37)28-22(2-1-7-34-28)17-4-6-24(32)23(11-17)29(33)40/h1-9,11-14,25,38H,10,15H2,(H2,33,40)(H,36,39)/t25-/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-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 545.52 g/mol, XLogP of 4.42, 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-fluorobenzamide is sourced from PubChem (CID 136623770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).