[5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C55H61F6N11O3 — CID 134408400

IUPAC[5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2cnn(C(CC3CCCN(C(=O)c4cc(C)ccc4-c4ncccn4)[C@@H]3CNc3ccc(C(F)(F)F)cn3)CN3CCOCC3)c2)c(C(=O)N2CCC[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C55H61F6N11O3/c1-35-9-13-43(45(25-35)52(73)70-19-4-7-37(3)47(70)31-66-49-15-11-40(29-64-49)54(56,57)58)39-28-68-72(33-39)42(34-69-21-23-75-24-22-69)27-38-8-5-20-71(48(38)32-67-50-16-12-41(30-65-50)55(59,60)61)53(74)46-26-36(2)10-14-44(46)51-62-17-6-18-63-51/h6,9-18,25-26,28-30,33,37-38,42,47-48H,4-5,7-8,19-24,27,31-32,34H2,1-3H3,(H,64,66)(H,65,67)/t37-,38?,42?,47?,48-/m1/s1
InChIKeyOBBGSUNWVNWHOE-UKWGTAGDSA-N
MW1038.15 g/mol
LogP10.10
Rot. Bonds15

About [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 134408400) has the molecular formula C55H61F6N11O3 and a molecular weight of 1038.15 g/mol. Its IUPAC name is [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID134408400
Molecular FormulaC55H61F6N11O3
Molecular Weight1038.15 g/mol
Exact Mass1037.49
IUPAC Name[5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2cnn(C(CC3CCCN(C(=O)c4cc(C)ccc4-c4ncccn4)[C@@H]3CNc3ccc(C(F)(F)F)cn3)CN3CCOCC3)c2)c(C(=O)N2CCC[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C55H61F6N11O3/c1-35-9-13-43(45(25-35)52(73)70-19-4-7-37(3)47(70)31-66-49-15-11-40(29-64-49)54(56,57)58)39-28-68-72(33-39)42(34-69-21-23-75-24-22-69)27-38-8-5-20-71(48(38)32-67-50-16-12-41(30-65-50)55(59,60)61)53(74)46-26-36(2)10-14-44(46)51-62-17-6-18-63-51/h6,9-18,25-26,28-30,33,37-38,42,47-48H,4-5,7-8,19-24,27,31-32,34H2,1-3H3,(H,64,66)(H,65,67)/t37-,38?,42?,47?,48-/m1/s1
InChIKeyOBBGSUNWVNWHOE-UKWGTAGDSA-N
XLogP10.10
TPSA146.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.15
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 134408400) is [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2cnn(C(CC3CCCN(C(=O)c4cc(C)ccc4-c4ncccn4)[C@@H]3CNc3ccc(C(F)(F)F)cn3)CN3CCOCC3)c2)c(C(=O)N2CCC[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is OBBGSUNWVNWHOE-UKWGTAGDSA-N. The full InChI is InChI=1S/C55H61F6N11O3/c1-35-9-13-43(45(25-35)52(73)70-19-4-7-37(3)47(70)31-66-49-15-11-40(29-64-49)54(56,57)58)39-28-68-72(33-39)42(34-69-21-23-75-24-22-69)27-38-8-5-20-71(48(38)32-67-50-16-12-41(30-65-50)55(59,60)61)53(74)46-26-36(2)10-14-44(46)51-62-17-6-18-63-51/h6,9-18,25-26,28-30,33,37-38,42,47-48H,4-5,7-8,19-24,27,31-32,34H2,1-3H3,(H,64,66)(H,65,67)/t37-,38?,42?,47?,48-/m1/s1.
What are the key properties of [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 1038.15 g/mol, XLogP of 10.10, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[1-[1-[(2S)-1-(5-methyl-2-pyrimidin-2-ylbenzoyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-3-yl]-3-morpholin-4-ylpropan-2-yl]pyrazol-4-yl]phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 134408400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).