2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C24H27F3N8O — CID 86341974

IUPAC2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCN(C(=O)Cn3ccnc3)C2)n1
InChIInChI=1S/C24H27F3N8O/c1-16-3-2-8-35(16)23-30-19(17-5-9-34(13-17)22(36)14-33-10-7-28-15-33)12-21(32-23)31-20-11-18(4-6-29-20)24(25,26)27/h4,6-7,10-12,15-17H,2-3,5,8-9,13-14H2,1H3,(H,29,30,31,32)
InChIKeyVLEUJCONDPNUME-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.84
Rot. Bonds6

About 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 86341974) has the molecular formula C24H27F3N8O and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID86341974
Molecular FormulaC24H27F3N8O
Molecular Weight500.53 g/mol
Exact Mass500.23
IUPAC Name2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCN(C(=O)Cn3ccnc3)C2)n1
InChIInChI=1S/C24H27F3N8O/c1-16-3-2-8-35(16)23-30-19(17-5-9-34(13-17)22(36)14-33-10-7-28-15-33)12-21(32-23)31-20-11-18(4-6-29-20)24(25,26)27/h4,6-7,10-12,15-17H,2-3,5,8-9,13-14H2,1H3,(H,29,30,31,32)
InChIKeyVLEUJCONDPNUME-UHFFFAOYSA-N
XLogP3.84
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 86341974) is 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CC1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCN(C(=O)Cn3ccnc3)C2)n1.
What is the InChIKey of 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is VLEUJCONDPNUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O/c1-16-3-2-8-35(16)23-30-19(17-5-9-34(13-17)22(36)14-33-10-7-28-15-33)12-21(32-23)31-20-11-18(4-6-29-20)24(25,26)27/h4,6-7,10-12,15-17H,2-3,5,8-9,13-14H2,1H3,(H,29,30,31,32).
What are the key properties of 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 500.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 86341974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).