[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone

C29H31F3N8O — CID 70953546

IUPAC[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)C1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C29H31F3N8O/c30-29(31,32)25-8-13-35-28(38-25)40-14-9-21(17-40)27(41)39-15-10-23(18-39)37-22-5-2-19(3-6-22)24-7-4-20(16-36-24)26-33-11-1-12-34-26/h1-2,4,7-8,11-13,16,21-23,37H,3,5-6,9-10,14-15,17-18H2/t21?,22?,23-/m0/s1
InChIKeyVPBUWVGIUQEAGV-VNXZQDSDSA-N
MW564.62 g/mol
LogP4.00
Rot. Bonds6

About [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone

[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone (PubChem CID 70953546) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
PubChem CID70953546
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)C1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C29H31F3N8O/c30-29(31,32)25-8-13-35-28(38-25)40-14-9-21(17-40)27(41)39-15-10-23(18-39)37-22-5-2-19(3-6-22)24-7-4-20(16-36-24)26-33-11-1-12-34-26/h1-2,4,7-8,11-13,16,21-23,37H,3,5-6,9-10,14-15,17-18H2/t21?,22?,23-/m0/s1
InChIKeyVPBUWVGIUQEAGV-VNXZQDSDSA-N
XLogP4.00
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone?
The IUPAC name of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone (CID 70953546) is [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone?
The canonical SMILES for [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone is O=C(C1CCN(c2nccc(C(F)(F)F)n2)C1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1.
What is the InChIKey of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone?
The InChIKey is VPBUWVGIUQEAGV-VNXZQDSDSA-N. The full InChI is InChI=1S/C29H31F3N8O/c30-29(31,32)25-8-13-35-28(38-25)40-14-9-21(17-40)27(41)39-15-10-23(18-39)37-22-5-2-19(3-6-22)24-7-4-20(16-36-24)26-33-11-1-12-34-26/h1-2,4,7-8,11-13,16,21-23,37H,3,5-6,9-10,14-15,17-18H2/t21?,22?,23-/m0/s1.
What are the key properties of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone?
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone has a molecular weight of 564.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 70953546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).