6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one

C24H22F3N7OS — CID 151966958

IUPAC6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one
SMILESC[C@@H](c1ccnc(C(F)(F)F)c1)N1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)sc2C1(C)C
InChIInChI=1S/C24H22F3N7OS/c1-13(14-5-8-28-18(11-14)24(25,26)27)34-21(35)15-12-17(36-20(15)23(34,2)3)16-6-9-29-22(31-16)32-19-7-10-30-33(19)4/h5-13H,1-4H3,(H,29,31,32)/t13-/m0/s1
InChIKeyTZWCEIXSDMCMCM-ZDUSSCGKSA-N
MW513.55 g/mol
LogP5.55
Rot. Bonds5

About 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one

6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one (PubChem CID 151966958) has the molecular formula C24H22F3N7OS and a molecular weight of 513.55 g/mol. Its IUPAC name is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one
PubChem CID151966958
Molecular FormulaC24H22F3N7OS
Molecular Weight513.55 g/mol
Exact Mass513.16
IUPAC Name6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one
SMILESC[C@@H](c1ccnc(C(F)(F)F)c1)N1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)sc2C1(C)C
InChIInChI=1S/C24H22F3N7OS/c1-13(14-5-8-28-18(11-14)24(25,26)27)34-21(35)15-12-17(36-20(15)23(34,2)3)16-6-9-29-22(31-16)32-19-7-10-30-33(19)4/h5-13H,1-4H3,(H,29,31,32)/t13-/m0/s1
InChIKeyTZWCEIXSDMCMCM-ZDUSSCGKSA-N
XLogP5.55
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one?
The IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one (CID 151966958) is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one is C[C@@H](c1ccnc(C(F)(F)F)c1)N1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)sc2C1(C)C.
What is the InChIKey of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one?
The InChIKey is TZWCEIXSDMCMCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H22F3N7OS/c1-13(14-5-8-28-18(11-14)24(25,26)27)34-21(35)15-12-17(36-20(15)23(34,2)3)16-6-9-29-22(31-16)32-19-7-10-30-33(19)4/h5-13H,1-4H3,(H,29,31,32)/t13-/m0/s1.
What are the key properties of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one?
6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one has a molecular weight of 513.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 151966958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).