N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide

C25H30F3N3OS — CID 170330868

IUPACN-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCc1ccc(C)c2c1CC(Nc1ccc(C(N(C)C(=O)C3CCSCC3)C(F)(F)F)nc1)C2
InChIInChI=1S/C25H30F3N3OS/c1-15-4-5-16(2)21-13-19(12-20(15)21)30-18-6-7-22(29-14-18)23(25(26,27)28)31(3)24(32)17-8-10-33-11-9-17/h4-7,14,17,19,23,30H,8-13H2,1-3H3
InChIKeyMTOUDFKCMISWMW-UHFFFAOYSA-N
MW477.60 g/mol
LogP5.48
Rot. Bonds5

About N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide

N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (PubChem CID 170330868) has the molecular formula C25H30F3N3OS and a molecular weight of 477.60 g/mol. Its IUPAC name is N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
PubChem CID170330868
Molecular FormulaC25H30F3N3OS
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC NameN-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCc1ccc(C)c2c1CC(Nc1ccc(C(N(C)C(=O)C3CCSCC3)C(F)(F)F)nc1)C2
InChIInChI=1S/C25H30F3N3OS/c1-15-4-5-16(2)21-13-19(12-20(15)21)30-18-6-7-22(29-14-18)23(25(26,27)28)31(3)24(32)17-8-10-33-11-9-17/h4-7,14,17,19,23,30H,8-13H2,1-3H3
InChIKeyMTOUDFKCMISWMW-UHFFFAOYSA-N
XLogP5.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The IUPAC name of N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (CID 170330868) is N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.
What is the SMILES notation for N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The canonical SMILES for N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is Cc1ccc(C)c2c1CC(Nc1ccc(C(N(C)C(=O)C3CCSCC3)C(F)(F)F)nc1)C2.
What is the InChIKey of N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The InChIKey is MTOUDFKCMISWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3OS/c1-15-4-5-16(2)21-13-19(12-20(15)21)30-18-6-7-22(29-14-18)23(25(26,27)28)31(3)24(32)17-8-10-33-11-9-17/h4-7,14,17,19,23,30H,8-13H2,1-3H3.
What are the key properties of N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide has a molecular weight of 477.60 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4,7-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is sourced from PubChem (CID 170330868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).