2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide

C24H25FN6O2 — CID 131953472

IUPAC2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C24H25FN6O2/c25-22-3-1-15(10-21(22)24(32)27-13-18-5-8-28-30-18)20-6-7-26-11-17(20)14-33-19-2-4-23-16(9-19)12-29-31-23/h1-5,8-10,12,17,20,26H,6-7,11,13-14H2,(H,27,32)(H,28,30)(H,29,31)/t17-,20-/m0/s1
InChIKeyWQIAYJIICYWVKJ-PXNSSMCTSA-N
MW448.50 g/mol
LogP3.13
Rot. Bonds7

About 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide

2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide (PubChem CID 131953472) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide
PubChem CID131953472
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C24H25FN6O2/c25-22-3-1-15(10-21(22)24(32)27-13-18-5-8-28-30-18)20-6-7-26-11-17(20)14-33-19-2-4-23-16(9-19)12-29-31-23/h1-5,8-10,12,17,20,26H,6-7,11,13-14H2,(H,27,32)(H,28,30)(H,29,31)/t17-,20-/m0/s1
InChIKeyWQIAYJIICYWVKJ-PXNSSMCTSA-N
XLogP3.13
TPSA107.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide (CID 131953472) is 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide is O=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3[nH]ncc3c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide?
The InChIKey is WQIAYJIICYWVKJ-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H25FN6O2/c25-22-3-1-15(10-21(22)24(32)27-13-18-5-8-28-30-18)20-6-7-26-11-17(20)14-33-19-2-4-23-16(9-19)12-29-31-23/h1-5,8-10,12,17,20,26H,6-7,11,13-14H2,(H,27,32)(H,28,30)(H,29,31)/t17-,20-/m0/s1.
What are the key properties of 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide?
2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide has a molecular weight of 448.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]-N-(1H-pyrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 131953472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).