[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C67H78F5N23O3 — CID 167632925

About [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 167632925) has the molecular formula C67H78F5N23O3 and a molecular weight of 1348.51 g/mol. Its IUPAC name is [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 167632925
• Molecular Formula: C67H78F5N23O3
• Molecular Weight: 1348.51 g/mol
• Exact Mass: 1347.66
• IUPAC Name: [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4CC3(C)COC3)n2)cn1.[C-]#[N+]CC1(N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)CN(C(=O)NCC(F)(F)F)C1.[C-]#[N+]CC1(N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)CN(C(=O)[C@@H]2CC2(F)F)C1
• InChI: InChI=1S/C24H26F2N8O.C23H26F3N9O.C20H26N6O/c1-27-12-23(13-33(14-23)21(35)19-9-24(19,25)26)34-17-3-4-18(34)8-15(7-17)20-5-6-28-22(31-20)30-16-10-29-32(2)11-16;1-27-11-22(13-34(14-22)21(36)29-12-23(24,25)26)35-17-3-4-18(35)8-15(7-17)19-5-6-28-20(32-19)31-16-9-30-33(2)10-16;1-20(12-27-13-20)11-26-16-3-4-17(26)8-14(7-16)18-5-6-21-19(24-18)23-15-9-22-25(2)10-15/h5-7,10-11,17-19H,3-4,8-9,12-14H2,2H3,(H,28,30,31);5-7,9-10,17-18H,3-4,8,11-14H2,2H3,(H,29,36)(H,28,31,32);5-7,9-10,16-17H,3-4,8,11-13H2,1-2H3,(H,21,23,24)/t17?,18?,19-;;/m0../s1
• InChIKey: OBIONGOPTCZEOO-MPOQGGQNSA-N
• XLogP: 8.16
• TPSA: 247.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.51
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 167632925) is [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4CC3(C)COC3)n2)cn1.[C-]#[N+]CC1(N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)CN(C(=O)NCC(F)(F)F)C1.[C-]#[N+]CC1(N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)CN(C(=O)[C@@H]2CC2(F)F)C1.

What is the InChIKey of [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is OBIONGOPTCZEOO-MPOQGGQNSA-N. The full InChI is InChI=1S/C24H26F2N8O.C23H26F3N9O.C20H26N6O/c1-27-12-23(13-33(14-23)21(35)19-9-24(19,25)26)34-17-3-4-18(34)8-15(7-17)20-5-6-28-22(31-20)30-16-10-29-32(2)11-16;1-27-11-22(13-34(14-22)21(36)29-12-23(24,25)26)35-17-3-4-18(35)8-15(7-17)19-5-6-28-20(32-19)31-16-9-30-33(2)10-16;1-20(12-27-13-20)11-26-16-3-4-17(26)8-14(7-16)18-5-6-21-19(24-18)23-15-9-22-25(2)10-15/h5-7,10-11,17-19H,3-4,8-9,12-14H2,2H3,(H,28,30,31);5-7,9-10,17-18H,3-4,8,11-14H2,2H3,(H,29,36)(H,28,31,32);5-7,9-10,16-17H,3-4,8,11-13H2,1-2H3,(H,21,23,24)/t17?,18?,19-;;/m0../s1.

What are the key properties of [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 1348.51 g/mol, XLogP of 8.16, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2,2,2-trifluoroethyl)azetidine-1-carboxamide;4-[8-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 167632925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).