2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C24H17F4N7O2 — CID 118408652

IUPAC2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCc1cc(-n2nc3ccc(CO)cc3c2NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n[nH]1
InChIInChI=1S/C24H17F4N7O2/c1-12-7-20(33-32-12)35-22(16-8-13(11-36)3-4-19(16)34-35)31-23(37)15-9-14(21-29-5-2-6-30-21)17(10-18(15)25)24(26,27)28/h2-10,36H,11H2,1H3,(H,31,37)(H,32,33)
InChIKeyKXECLFFOKKSMQT-UHFFFAOYSA-N
MW511.44 g/mol
LogP4.42
Rot. Bonds5

About 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118408652) has the molecular formula C24H17F4N7O2 and a molecular weight of 511.44 g/mol. Its IUPAC name is 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118408652
Molecular FormulaC24H17F4N7O2
Molecular Weight511.44 g/mol
Exact Mass511.14
IUPAC Name2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCc1cc(-n2nc3ccc(CO)cc3c2NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n[nH]1
InChIInChI=1S/C24H17F4N7O2/c1-12-7-20(33-32-12)35-22(16-8-13(11-36)3-4-19(16)34-35)31-23(37)15-9-14(21-29-5-2-6-30-21)17(10-18(15)25)24(26,27)28/h2-10,36H,11H2,1H3,(H,31,37)(H,32,33)
InChIKeyKXECLFFOKKSMQT-UHFFFAOYSA-N
XLogP4.42
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US9862707, Example 41
CID 91933872
US9862707, Example 33
CID 118393878
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
US9862707, Example 10
CID 118393886
US9862707, Example 54
CID 118408705
US9862707, Example 21
CID 118408708
(S or R)-2-fluoro-N-(1-(4-fluorophenyl)-3-(5-(1-hydroxyethyl)pyrimidin-2-yl)-1H-pyrazol-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408911
2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609287
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609298
US10793575, Example 13
CID 139529654
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 136961397

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118408652) is 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is Cc1cc(-n2nc3ccc(CO)cc3c2NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n[nH]1.
What is the InChIKey of 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is KXECLFFOKKSMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N7O2/c1-12-7-20(33-32-12)35-22(16-8-13(11-36)3-4-19(16)34-35)31-23(37)15-9-14(21-29-5-2-6-30-21)17(10-18(15)25)24(26,27)28/h2-10,36H,11H2,1H3,(H,31,37)(H,32,33).
What are the key properties of 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 511.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(hydroxymethyl)-2-(5-methyl-1H-pyrazol-3-yl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).