3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide

C56H64F8N10O7 — CID 167306611

IUPAC3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide
SMILESCC(C(=O)N1CCCN1)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)CC2CC2C(C2CC2)[C@H](NC(=O)c2conc2C2CC2)C(=O)Nc2cc(C(F)(F)F)c(C(C)C(=O)NCC(F)(F)F)cc2F)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C56H64F8N10O7/c1-26(74-43(15-17-67-74)51(77)71-47(44(29-5-6-29)30-7-8-30)52(78)68-41-14-13-33(21-39(41)57)27(2)54(80)73-18-4-16-66-73)19-34-20-36(34)45(31-9-10-31)48(70-50(76)37-24-81-72-46(37)32-11-12-32)53(79)69-42-23-38(56(62,63)64)35(22-40(42)58)28(3)49(75)65-25-55(59,60)61/h13-15,17,21-24,26-32,34,36,44-45,47-48,66H,4-12,16,18-20,25H2,1-3H3,(H,65,75)(H,68,78)(H,69,79)(H,70,76)(H,71,77)/t26?,27?,28?,34?,36?,45?,47-,48-/m0/s1
InChIKeyJDVKOSMYXNADLG-WXXVWMQLSA-N
MW1141.17 g/mol
LogP8.89
Rot. Bonds23

About 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide

3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 167306611) has the molecular formula C56H64F8N10O7 and a molecular weight of 1141.17 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide
PubChem CID167306611
Molecular FormulaC56H64F8N10O7
Molecular Weight1141.17 g/mol
Exact Mass1140.48
IUPAC Name3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide
SMILESCC(C(=O)N1CCCN1)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)CC2CC2C(C2CC2)[C@H](NC(=O)c2conc2C2CC2)C(=O)Nc2cc(C(F)(F)F)c(C(C)C(=O)NCC(F)(F)F)cc2F)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C56H64F8N10O7/c1-26(74-43(15-17-67-74)51(77)71-47(44(29-5-6-29)30-7-8-30)52(78)68-41-14-13-33(21-39(41)57)27(2)54(80)73-18-4-16-66-73)19-34-20-36(34)45(31-9-10-31)48(70-50(76)37-24-81-72-46(37)32-11-12-32)53(79)69-42-23-38(56(62,63)64)35(22-40(42)58)28(3)49(75)65-25-55(59,60)61/h13-15,17,21-24,26-32,34,36,44-45,47-48,66H,4-12,16,18-20,25H2,1-3H3,(H,65,75)(H,68,78)(H,69,79)(H,70,76)(H,71,77)/t26?,27?,28?,34?,36?,45?,47-,48-/m0/s1
InChIKeyJDVKOSMYXNADLG-WXXVWMQLSA-N
XLogP8.89
TPSA221.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.17
LogP ≤ 58.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide (CID 167306611) is 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide is CC(C(=O)N1CCCN1)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)CC2CC2C(C2CC2)[C@H](NC(=O)c2conc2C2CC2)C(=O)Nc2cc(C(F)(F)F)c(C(C)C(=O)NCC(F)(F)F)cc2F)C(C2CC2)C2CC2)c(F)c1.
What is the InChIKey of 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide?
The InChIKey is JDVKOSMYXNADLG-WXXVWMQLSA-N. The full InChI is InChI=1S/C56H64F8N10O7/c1-26(74-43(15-17-67-74)51(77)71-47(44(29-5-6-29)30-7-8-30)52(78)68-41-14-13-33(21-39(41)57)27(2)54(80)73-18-4-16-66-73)19-34-20-36(34)45(31-9-10-31)48(70-50(76)37-24-81-72-46(37)32-11-12-32)53(79)69-42-23-38(56(62,63)64)35(22-40(42)58)28(3)49(75)65-25-55(59,60)61/h13-15,17,21-24,26-32,34,36,44-45,47-48,66H,4-12,16,18-20,25H2,1-3H3,(H,65,75)(H,68,78)(H,69,79)(H,70,76)(H,71,77)/t26?,27?,28?,34?,36?,45?,47-,48-/m0/s1.
What are the key properties of 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide?
3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 1141.17 g/mol, XLogP of 8.89, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-(1-oxo-1-pyrazolidin-1-ylpropan-2-yl)anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 167306611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).