N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide

C24H31F3N4O4 — CID 70969917

IUPACN-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2ccc(OC(F)(F)F)cc12)C(=O)NC1CC1
InChIInChI=1S/C24H31F3N4O4/c1-23(2,3)20(22(33)28-15-4-5-15)29-21(32)19-17-12-16(35-24(25,26)27)6-7-18(17)31(30-19)13-14-8-10-34-11-9-14/h6-7,12,14-15,20H,4-5,8-11,13H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyJJNARBZDSMLYPK-UHFFFAOYSA-N
MW496.53 g/mol
LogP3.78
Rot. Bonds7

About N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide

N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide (PubChem CID 70969917) has the molecular formula C24H31F3N4O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide
PubChem CID70969917
Molecular FormulaC24H31F3N4O4
Molecular Weight496.53 g/mol
Exact Mass496.23
IUPAC NameN-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2ccc(OC(F)(F)F)cc12)C(=O)NC1CC1
InChIInChI=1S/C24H31F3N4O4/c1-23(2,3)20(22(33)28-15-4-5-15)29-21(32)19-17-12-16(35-24(25,26)27)6-7-18(17)31(30-19)13-14-8-10-34-11-9-14/h6-7,12,14-15,20H,4-5,8-11,13H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyJJNARBZDSMLYPK-UHFFFAOYSA-N
XLogP3.78
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide?
The IUPAC name of N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide (CID 70969917) is N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide.
What is the SMILES notation for N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide?
The canonical SMILES for N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CC2CCOCC2)c2ccc(OC(F)(F)F)cc12)C(=O)NC1CC1.
What is the InChIKey of N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide?
The InChIKey is JJNARBZDSMLYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O4/c1-23(2,3)20(22(33)28-15-4-5-15)29-21(32)19-17-12-16(35-24(25,26)27)6-7-18(17)31(30-19)13-14-8-10-34-11-9-14/h6-7,12,14-15,20H,4-5,8-11,13H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide?
N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)-5-(trifluoromethoxy)indazole-3-carboxamide is sourced from PubChem (CID 70969917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).