[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

C31H36F3N7O2 — CID 11169321

IUPAC[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cnccn4)cn3)CC2)C1
InChIInChI=1S/C31H36F3N7O2/c32-31(33,34)23-5-11-37-28(17-23)40-14-6-21(7-15-40)29(42)41-16-8-25(20-41)39-24-3-9-30(43,10-4-24)27-2-1-22(18-38-27)26-19-35-12-13-36-26/h1-2,5,11-13,17-19,21,24-25,39,43H,3-4,6-10,14-16,20H2/t24?,25-,30?/m0/s1
InChIKeyRPNZMHXWLPLWIR-XJVLODEESA-N
MW595.67 g/mol
LogP4.19
Rot. Bonds6

About [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 11169321) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID11169321
Molecular FormulaC31H36F3N7O2
Molecular Weight595.67 g/mol
Exact Mass595.29
IUPAC Name[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cnccn4)cn3)CC2)C1
InChIInChI=1S/C31H36F3N7O2/c32-31(33,34)23-5-11-37-28(17-23)40-14-6-21(7-15-40)29(42)41-16-8-25(20-41)39-24-3-9-30(43,10-4-24)27-2-1-22(18-38-27)26-19-35-12-13-36-26/h1-2,5,11-13,17-19,21,24-25,39,43H,3-4,6-10,14-16,20H2/t24?,25-,30?/m0/s1
InChIKeyRPNZMHXWLPLWIR-XJVLODEESA-N
XLogP4.19
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 11169321) is [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cnccn4)cn3)CC2)C1.
What is the InChIKey of [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is RPNZMHXWLPLWIR-XJVLODEESA-N. The full InChI is InChI=1S/C31H36F3N7O2/c32-31(33,34)23-5-11-37-28(17-23)40-14-6-21(7-15-40)29(42)41-16-8-25(20-41)39-24-3-9-30(43,10-4-24)27-2-1-22(18-38-27)26-19-35-12-13-36-26/h1-2,5,11-13,17-19,21,24-25,39,43H,3-4,6-10,14-16,20H2/t24?,25-,30?/m0/s1.
What are the key properties of [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
[(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone has a molecular weight of 595.67 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-hydroxy-4-(5-pyrazin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is sourced from PubChem (CID 11169321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).