N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C28H22F3N5O2 — CID 118393652

IUPACN-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4cc(C5(O)CC5)ccc4nn3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C28H22F3N5O2/c1-35-14-11-24(33-35)20-15-17(7-9-22(20)28(29,30)31)26(37)32-25-21-16-18(27(38)12-13-27)8-10-23(21)34-36(25)19-5-3-2-4-6-19/h2-11,14-16,38H,12-13H2,1H3,(H,32,37)
InChIKeyUFPNZOKJIKFUGS-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.68
Rot. Bonds5

About N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393652) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393652
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC NameN-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4cc(C5(O)CC5)ccc4nn3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C28H22F3N5O2/c1-35-14-11-24(33-35)20-15-17(7-9-22(20)28(29,30)31)26(37)32-25-21-16-18(27(38)12-13-27)8-10-23(21)34-36(25)19-5-3-2-4-6-19/h2-11,14-16,38H,12-13H2,1H3,(H,32,37)
InChIKeyUFPNZOKJIKFUGS-UHFFFAOYSA-N
XLogP5.68
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393652) is N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3c4cc(C5(O)CC5)ccc4nn3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is UFPNZOKJIKFUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-35-14-11-24(33-35)20-15-17(7-9-22(20)28(29,30)31)26(37)32-25-21-16-18(27(38)12-13-27)8-10-23(21)34-36(25)19-5-3-2-4-6-19/h2-11,14-16,38H,12-13H2,1H3,(H,32,37).
What are the key properties of N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 517.51 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-hydroxycyclopropyl)-2-phenylindazol-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).