tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide

C68H89ClF9N21O6 — CID 158240636

About tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide

tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide (PubChem CID 158240636) has the molecular formula C68H89ClF9N21O6 and a molecular weight of 1503.04 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
• PubChem CID: 158240636
• Molecular Formula: C68H89ClF9N21O6
• Molecular Weight: 1503.04 g/mol
• Exact Mass: 1501.68
• IUPAC Name: tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)NCCN=C(N)N)CC3)nc(C(F)(F)F)n2)cc1.NC(=NCl)n1cccn1
• InChI: InChI=1S/C34H45F6N7O4.C30H39F3N10O2.C4H5ClN4/c1-32(2,3)51-31(50)43-17-16-41-28(48)6-4-5-22-12-18-46(19-13-22)26-21-27(45-30(44-26)34(38,39)40)47-20-14-25(47)29(49)42-15-11-23-7-9-24(10-8-23)33(35,36)37;31-30(32,33)28-40-24(42-15-9-20(10-16-42)2-1-3-26(44)37-13-14-39-29(35)36)18-25(41-28)43-17-11-23(43)27(45)38-12-8-21-4-6-22(19-34)7-5-21;5-8-4(6)9-3-1-2-7-9/h7-10,21-22,25H,4-6,11-20H2,1-3H3,(H,41,48)(H,42,49)(H,43,50);4-7,18,20,23H,1-3,8-17H2,(H,37,44)(H,38,45)(H4,35,36,39);1-3H,(H2,6,8)/t25-;23-;/m00./s1
• InChIKey: GFMMSRNQNGSGPJ-UCCHRUEHSA-N
• XLogP: 7.76
• TPSA: 363.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1503.04
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?

The IUPAC name of tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide (CID 158240636) is tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide.

What is the SMILES notation for tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?

The canonical SMILES for tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide is CC(C)(C)OC(=O)NCCNC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)NCCN=C(N)N)CC3)nc(C(F)(F)F)n2)cc1.NC(=NCl)n1cccn1.

What is the InChIKey of tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?

The InChIKey is GFMMSRNQNGSGPJ-UCCHRUEHSA-N. The full InChI is InChI=1S/C34H45F6N7O4.C30H39F3N10O2.C4H5ClN4/c1-32(2,3)51-31(50)43-17-16-41-28(48)6-4-5-22-12-18-46(19-13-22)26-21-27(45-30(44-26)34(38,39)40)47-20-14-25(47)29(49)42-15-11-23-7-9-24(10-8-23)33(35,36)37;31-30(32,33)28-40-24(42-15-9-20(10-16-42)2-1-3-26(44)37-13-14-39-29(35)36)18-25(41-28)43-17-11-23(43)27(45)38-12-8-21-4-6-22(19-34)7-5-21;5-8-4(6)9-3-1-2-7-9/h7-10,21-22,25H,4-6,11-20H2,1-3H3,(H,41,48)(H,42,49)(H,43,50);4-7,18,20,23H,1-3,8-17H2,(H,37,44)(H,38,45)(H4,35,36,39);1-3H,(H2,6,8)/t25-;23-;/m00./s1.

What are the key properties of tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide?

tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide has a molecular weight of 1503.04 g/mol, XLogP of 7.76, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;N'-chloropyrazole-1-carboximidamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide is sourced from PubChem (CID 158240636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).