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

C30H33F3N8O — CID 70953591

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]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C30H33F3N8O/c31-30(32,33)26-8-14-36-29(39-26)40-15-9-21(10-16-40)28(42)41-17-11-24(19-41)38-23-5-2-20(3-6-23)25-7-4-22(18-37-25)27-34-12-1-13-35-27/h1-2,4,7-8,12-14,18,21,23-24,38H,3,5-6,9-11,15-17,19H2/t23?,24-/m0/s1
InChIKeyGUSBFJCYWKLYDW-CGAIIQECSA-N
MW578.64 g/mol
LogP4.39
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]piperidin-4-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]piperidin-4-yl]methanone (PubChem CID 70953591) has the molecular formula C30H33F3N8O and a molecular weight of 578.64 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]piperidin-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)pyrimidin-2-yl]piperidin-4-yl]methanone
PubChem CID70953591
Molecular FormulaC30H33F3N8O
Molecular Weight578.64 g/mol
Exact Mass578.27
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]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C30H33F3N8O/c31-30(32,33)26-8-14-36-29(39-26)40-15-9-21(10-16-40)28(42)41-17-11-24(19-41)38-23-5-2-20(3-6-23)25-7-4-22(18-37-25)27-34-12-1-13-35-27/h1-2,4,7-8,12-14,18,21,23-24,38H,3,5-6,9-11,15-17,19H2/t23?,24-/m0/s1
InChIKeyGUSBFJCYWKLYDW-CGAIIQECSA-N
XLogP4.39
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 54.39
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]piperidin-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)pyrimidin-2-yl]piperidin-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)pyrimidin-2-yl]piperidin-4-yl]methanone (CID 70953591) 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]piperidin-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)pyrimidin-2-yl]piperidin-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)pyrimidin-2-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)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]piperidin-4-yl]methanone?
The InChIKey is GUSBFJCYWKLYDW-CGAIIQECSA-N. The full InChI is InChI=1S/C30H33F3N8O/c31-30(32,33)26-8-14-36-29(39-26)40-15-9-21(10-16-40)28(42)41-17-11-24(19-41)38-23-5-2-20(3-6-23)25-7-4-22(18-37-25)27-34-12-1-13-35-27/h1-2,4,7-8,12-14,18,21,23-24,38H,3,5-6,9-11,15-17,19H2/t23?,24-/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]piperidin-4-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]piperidin-4-yl]methanone has a molecular weight of 578.64 g/mol, XLogP of 4.39, 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]piperidin-4-yl]methanone is sourced from PubChem (CID 70953591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).