N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide

C25H24F2N4O3S — CID 44634846

IUPACN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H24F2N4O3S/c1-25(2,3)28-22(32)21(15-12-13-35-14-15)31(16-8-10-17(11-9-16)34-24(26)27)23(33)20-18-6-4-5-7-19(18)29-30-20/h4-14,21,24H,1-3H3,(H,28,32)(H,29,30)
InChIKeyUGSQYKBPPHXHGK-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.53
Rot. Bonds7

About N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide (PubChem CID 44634846) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide
PubChem CID44634846
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H24F2N4O3S/c1-25(2,3)28-22(32)21(15-12-13-35-14-15)31(16-8-10-17(11-9-16)34-24(26)27)23(33)20-18-6-4-5-7-19(18)29-30-20/h4-14,21,24H,1-3H3,(H,28,32)(H,29,30)
InChIKeyUGSQYKBPPHXHGK-UHFFFAOYSA-N
XLogP5.53
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide (CID 44634846) is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide is CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide?
The InChIKey is UGSQYKBPPHXHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-25(2,3)28-22(32)21(15-12-13-35-14-15)31(16-8-10-17(11-9-16)34-24(26)27)23(33)20-18-6-4-5-7-19(18)29-30-20/h4-14,21,24H,1-3H3,(H,28,32)(H,29,30).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-[4-(difluoromethoxy)phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 44634846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).