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

C29H27F3N8O — CID 70953421

IUPAC[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone
SMILESO=C(c1cn(-c2cc(C(F)(F)F)ccn2)cn1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C29H27F3N8O/c30-29(31,32)21-8-12-33-26(14-21)40-17-25(37-18-40)28(41)39-13-9-23(16-39)38-22-5-2-19(3-6-22)24-7-4-20(15-36-24)27-34-10-1-11-35-27/h1-2,4,7-8,10-12,14-15,17-18,22-23,38H,3,5-6,9,13,16H2/t22?,23-/m0/s1
InChIKeyFLFVSNGBOPCINT-WCSIJFPASA-N
MW560.58 g/mol
LogP4.58
Rot. Bonds6

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

[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone (PubChem CID 70953421) has the molecular formula C29H27F3N8O and a molecular weight of 560.58 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)-2-pyridinyl]imidazol-4-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)-2-pyridinyl]imidazol-4-yl]methanone
PubChem CID70953421
Molecular FormulaC29H27F3N8O
Molecular Weight560.58 g/mol
Exact Mass560.23
IUPAC Name[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone
SMILESO=C(c1cn(-c2cc(C(F)(F)F)ccn2)cn1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C29H27F3N8O/c30-29(31,32)21-8-12-33-26(14-21)40-17-25(37-18-40)28(41)39-13-9-23(16-39)38-22-5-2-19(3-6-22)24-7-4-20(15-36-24)27-34-10-1-11-35-27/h1-2,4,7-8,10-12,14-15,17-18,22-23,38H,3,5-6,9,13,16H2/t22?,23-/m0/s1
InChIKeyFLFVSNGBOPCINT-WCSIJFPASA-N
XLogP4.58
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.58
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)-2-pyridinyl]imidazol-4-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)-2-pyridinyl]imidazol-4-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)-2-pyridinyl]imidazol-4-yl]methanone (CID 70953421) is [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-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)-2-pyridinyl]imidazol-4-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)-2-pyridinyl]imidazol-4-yl]methanone is O=C(c1cn(-c2cc(C(F)(F)F)ccn2)cn1)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)-2-pyridinyl]imidazol-4-yl]methanone?
The InChIKey is FLFVSNGBOPCINT-WCSIJFPASA-N. The full InChI is InChI=1S/C29H27F3N8O/c30-29(31,32)21-8-12-33-26(14-21)40-17-25(37-18-40)28(41)39-13-9-23(16-39)38-22-5-2-19(3-6-22)24-7-4-20(15-36-24)27-34-10-1-11-35-27/h1-2,4,7-8,10-12,14-15,17-18,22-23,38H,3,5-6,9,13,16H2/t22?,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)-2-pyridinyl]imidazol-4-yl]methanone?
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone has a molecular weight of 560.58 g/mol, XLogP of 4.58, 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)-2-pyridinyl]imidazol-4-yl]methanone is sourced from PubChem (CID 70953421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).