3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

About 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (PubChem CID 68786022) has the molecular formula C22H26F4N4O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name	3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
PubChem CID	68786022
Molecular Formula	C22H26F4N4O3S
Molecular Weight	502.53 g/mol
Exact Mass	502.17
IUPAC Name	3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILES	CCC(C)Nc1nc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C22H26F4N4O3S/c1-5-13(2)27-21-15(7-10-19(29-21)22(24,25)26)8-11-20(31)28-14(3)16-6-9-18(17(23)12-16)30-34(4,32)33/h6-14,30H,5H2,1-4H3,(H,27,29)(H,28,31)/t13?,14-/m1/s1
InChIKey	GTWHEXDDQUTTIL-ARLHGKGLSA-N
XLogP	4.71
TPSA	100.19 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?

The IUPAC name of 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (CID 68786022) is 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

What is the SMILES notation for 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?

The canonical SMILES for 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is CCC(C)Nc1nc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?

The InChIKey is GTWHEXDDQUTTIL-ARLHGKGLSA-N. The full InChI is InChI=1S/C22H26F4N4O3S/c1-5-13(2)27-21-15(7-10-19(29-21)22(24,25)26)8-11-20(31)28-14(3)16-6-9-18(17(23)12-16)30-34(4,32)33/h6-14,30H,5H2,1-4H3,(H,27,29)(H,28,31)/t13?,14-/m1/s1.

What are the key properties of 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?

3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide has a molecular weight of 502.53 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 68786022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).