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

C27H26Cl2F6N8O — CID 59614357

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-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(Cl)ncc1Cl
InChIInChI=1S/C27H26Cl2F6N8O/c1-3-18-9-19(14-42(18)22-21(28)12-36-23(29)39-22)43(24-37-10-20(11-38-24)41-5-4-40(2)25(41)44)13-15-6-16(26(30,31)32)8-17(7-15)27(33,34)35/h6-8,10-12,18-19H,3-5,9,13-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyQKBMOEFSHPEKFV-MOPGFXCFSA-N
MW663.45 g/mol
LogP6.55
Rot. Bonds7

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-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-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one (PubChem CID 59614357) has the molecular formula C27H26Cl2F6N8O and a molecular weight of 663.45 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-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-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one
PubChem CID59614357
Molecular FormulaC27H26Cl2F6N8O
Molecular Weight663.45 g/mol
Exact Mass662.15
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-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(Cl)ncc1Cl
InChIInChI=1S/C27H26Cl2F6N8O/c1-3-18-9-19(14-42(18)22-21(28)12-36-23(29)39-22)43(24-37-10-20(11-38-24)41-5-4-40(2)25(41)44)13-15-6-16(26(30,31)32)8-17(7-15)27(33,34)35/h6-8,10-12,18-19H,3-5,9,13-14H2,1-2H3/t18-,19+/m1/s1
InChIKeyQKBMOEFSHPEKFV-MOPGFXCFSA-N
XLogP6.55
TPSA81.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.45
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-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-(2,5-dichloropyrimidin-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-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one (CID 59614357) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-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-(2,5-dichloropyrimidin-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-(2,5-dichloropyrimidin-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(Cl)ncc1Cl.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one?
The InChIKey is QKBMOEFSHPEKFV-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H26Cl2F6N8O/c1-3-18-9-19(14-42(18)22-21(28)12-36-23(29)39-22)43(24-37-10-20(11-38-24)41-5-4-40(2)25(41)44)13-15-6-16(26(30,31)32)8-17(7-15)27(33,34)35/h6-8,10-12,18-19H,3-5,9,13-14H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-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-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one has a molecular weight of 663.45 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 59614357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).