[(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone

C67H61F15N18O5 — CID 130342076

IUPAC[(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC(F)(F)C[C@@H](Cc3cncc(-c4oc(C)nc4C(=O)N4CC(F)(F)C[C@@H](Cc5ccncc5-c5cn(C)nc5C(=O)N5CC(F)(F)C[C@@H](C)C5CNc5cnc(C(F)(F)F)cn5)C4CNc4cnc(C(F)(F)F)cn4)c3)C2CNc2cnc(C(F)(F)F)cn2)c(-c2ccccc2)o1
InChIInChI=1S/C67H61F15N18O5/c1-34-15-62(68,69)31-98(45(34)21-88-51-27-85-48(24-91-51)65(74,75)76)59(101)54-44(30-97(4)96-54)43-20-83-11-10-39(43)14-41-17-64(72,73)33-100(47(41)23-90-53-29-87-50(26-93-53)67(80,81)82)61(103)56-58(105-36(3)95-56)42-13-37(18-84-19-42)12-40-16-63(70,71)32-99(46(40)22-89-52-28-86-49(25-92-52)66(77,78)79)60(102)55-57(104-35(2)94-55)38-8-6-5-7-9-38/h5-11,13,18-20,24-30,34,40-41,45-47H,12,14-17,21-23,31-33H2,1-4H3,(H,88,91)(H,89,92)(H,90,93)/t34-,40-,41-,45?,46?,47?/m1/s1
InChIKeyCZKUXOCNIXRDSL-PUWJKOTQSA-N
MW1483.32 g/mol
LogP12.47
Rot. Bonds19

About [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone

[(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone (PubChem CID 130342076) has the molecular formula C67H61F15N18O5 and a molecular weight of 1483.32 g/mol. Its IUPAC name is [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
PubChem CID130342076
Molecular FormulaC67H61F15N18O5
Molecular Weight1483.32 g/mol
Exact Mass1482.48
IUPAC Name[(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC(F)(F)C[C@@H](Cc3cncc(-c4oc(C)nc4C(=O)N4CC(F)(F)C[C@@H](Cc5ccncc5-c5cn(C)nc5C(=O)N5CC(F)(F)C[C@@H](C)C5CNc5cnc(C(F)(F)F)cn5)C4CNc4cnc(C(F)(F)F)cn4)c3)C2CNc2cnc(C(F)(F)F)cn2)c(-c2ccccc2)o1
InChIInChI=1S/C67H61F15N18O5/c1-34-15-62(68,69)31-98(45(34)21-88-51-27-85-48(24-91-51)65(74,75)76)59(101)54-44(30-97(4)96-54)43-20-83-11-10-39(43)14-41-17-64(72,73)33-100(47(41)23-90-53-29-87-50(26-93-53)67(80,81)82)61(103)56-58(105-36(3)95-56)42-13-37(18-84-19-42)12-40-16-63(70,71)32-99(46(40)22-89-52-28-86-49(25-92-52)66(77,78)79)60(102)55-57(104-35(2)94-55)38-8-6-5-7-9-38/h5-11,13,18-20,24-30,34,40-41,45-47H,12,14-17,21-23,31-33H2,1-4H3,(H,88,91)(H,89,92)(H,90,93)/t34-,40-,41-,45?,46?,47?/m1/s1
InChIKeyCZKUXOCNIXRDSL-PUWJKOTQSA-N
XLogP12.47
TPSA270.02 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.32
LogP ≤ 512.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone (CID 130342076) is [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone is Cc1nc(C(=O)N2CC(F)(F)C[C@@H](Cc3cncc(-c4oc(C)nc4C(=O)N4CC(F)(F)C[C@@H](Cc5ccncc5-c5cn(C)nc5C(=O)N5CC(F)(F)C[C@@H](C)C5CNc5cnc(C(F)(F)F)cn5)C4CNc4cnc(C(F)(F)F)cn4)c3)C2CNc2cnc(C(F)(F)F)cn2)c(-c2ccccc2)o1.
What is the InChIKey of [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone?
The InChIKey is CZKUXOCNIXRDSL-PUWJKOTQSA-N. The full InChI is InChI=1S/C67H61F15N18O5/c1-34-15-62(68,69)31-98(45(34)21-88-51-27-85-48(24-91-51)65(74,75)76)59(101)54-44(30-97(4)96-54)43-20-83-11-10-39(43)14-41-17-64(72,73)33-100(47(41)23-90-53-29-87-50(26-93-53)67(80,81)82)61(103)56-58(105-36(3)95-56)42-13-37(18-84-19-42)12-40-16-63(70,71)32-99(46(40)22-89-52-28-86-49(25-92-52)66(77,78)79)60(102)55-57(104-35(2)94-55)38-8-6-5-7-9-38/h5-11,13,18-20,24-30,34,40-41,45-47H,12,14-17,21-23,31-33H2,1-4H3,(H,88,91)(H,89,92)(H,90,93)/t34-,40-,41-,45?,46?,47?/m1/s1.
What are the key properties of [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone?
[(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone has a molecular weight of 1483.32 g/mol, XLogP of 12.47, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[5-[4-[(3R)-3-[[3-[3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-4-yl]-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-oxazol-5-yl]-3-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 130342076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).