1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one

C32H36ClF6N9O2 — CID 59614406

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C)C3=O)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C32H36ClF6N9O2/c1-3-22-13-23(18-47(22)27-26(33)16-42-29(43-27)45-6-4-25(49)5-7-45)48(28-40-14-24(15-41-28)46-9-8-44(2)30(46)50)17-19-10-20(31(34,35)36)12-21(11-19)32(37,38)39/h10-12,14-16,22-23,25,49H,3-9,13,17-18H2,1-2H3/t22-,23+/m1/s1
InChIKeyWXHSFLUZEHKZEE-PKTZIBPZSA-N
MW728.14 g/mol
LogP5.85
Rot. Bonds8

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one (PubChem CID 59614406) has the molecular formula C32H36ClF6N9O2 and a molecular weight of 728.14 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one
PubChem CID59614406
Molecular FormulaC32H36ClF6N9O2
Molecular Weight728.14 g/mol
Exact Mass727.26
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C)C3=O)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C32H36ClF6N9O2/c1-3-22-13-23(18-47(22)27-26(33)16-42-29(43-27)45-6-4-25(49)5-7-45)48(28-40-14-24(15-41-28)46-9-8-44(2)30(46)50)17-19-10-20(31(34,35)36)12-21(11-19)32(37,38)39/h10-12,14-16,22-23,25,49H,3-9,13,17-18H2,1-2H3/t22-,23+/m1/s1
InChIKeyWXHSFLUZEHKZEE-PKTZIBPZSA-N
XLogP5.85
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.14
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one (CID 59614406) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C)C3=O)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one?
The InChIKey is WXHSFLUZEHKZEE-PKTZIBPZSA-N. The full InChI is InChI=1S/C32H36ClF6N9O2/c1-3-22-13-23(18-47(22)27-26(33)16-42-29(43-27)45-6-4-25(49)5-7-45)48(28-40-14-24(15-41-28)46-9-8-44(2)30(46)50)17-19-10-20(31(34,35)36)12-21(11-19)32(37,38)39/h10-12,14-16,22-23,25,49H,3-9,13,17-18H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one has a molecular weight of 728.14 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 59614406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).