azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane

C64H64F6N20O4 — CID 167682466

About azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane

azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane (PubChem CID 167682466) has the molecular formula C64H64F6N20O4 and a molecular weight of 1291.34 g/mol. Its IUPAC name is azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane
• PubChem CID: 167682466
• Molecular Formula: C64H64F6N20O4
• Molecular Weight: 1291.34 g/mol
• Exact Mass: 1290.53
• IUPAC Name: azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane
• SMILES: C.CCC(F)(F)F.Cc1cnc(NC2=CC(CC(F)(F)F)N=C2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)O)cc1.N#CC1CNC1
• InChI: InChI=1S/C22H19F3N6O.C19H17N7O.C15H13N5O2.C4H6N2.C3H5F3.CH4/c1-13-9-28-21(29-18-6-17(27-10-18)7-22(23,24)25)30-19(13)15-2-4-16(5-3-15)20(32)31-11-14(8-26)12-31;1-12-7-21-19(24-16-8-22-23-9-16)25-17(12)14-2-4-15(5-3-14)18(27)26-10-13(6-20)11-26;1-9-6-16-15(19-12-7-17-18-8-12)20-13(9)10-2-4-11(5-3-10)14(21)22;5-1-4-2-6-3-4;1-2-3(4,5)6;/h2-6,9-10,14,17H,7,11-12H2,1H3,(H,28,29,30);2-5,7-9,13H,10-11H2,1H3,(H,22,23)(H,21,24,25);2-8H,1H3,(H,17,18)(H,21,22)(H,16,19,20);4,6H,2-3H2;2H2,1H3;1H4
• InChIKey: VSTFGKGJYBPAID-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 344.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1291.34
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane?

The IUPAC name of azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane (CID 167682466) is azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane.

What is the SMILES notation for azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane?

The canonical SMILES for azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane is C.CCC(F)(F)F.Cc1cnc(NC2=CC(CC(F)(F)F)N=C2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)O)cc1.N#CC1CNC1.

What is the InChIKey of azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane?

The InChIKey is VSTFGKGJYBPAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O.C19H17N7O.C15H13N5O2.C4H6N2.C3H5F3.CH4/c1-13-9-28-21(29-18-6-17(27-10-18)7-22(23,24)25)30-19(13)15-2-4-16(5-3-15)20(32)31-11-14(8-26)12-31;1-12-7-21-19(24-16-8-22-23-9-16)25-17(12)14-2-4-15(5-3-14)18(27)26-10-13(6-20)11-26;1-9-6-16-15(19-12-7-17-18-8-12)20-13(9)10-2-4-11(5-3-10)14(21)22;5-1-4-2-6-3-4;1-2-3(4,5)6;/h2-6,9-10,14,17H,7,11-12H2,1H3,(H,28,29,30);2-5,7-9,13H,10-11H2,1H3,(H,22,23)(H,21,24,25);2-8H,1H3,(H,17,18)(H,21,22)(H,16,19,20);4,6H,2-3H2;2H2,1H3;1H4.

What are the key properties of azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane?

azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane has a molecular weight of 1291.34 g/mol, XLogP of 11.20, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine-3-carbonitrile;methane;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1-[4-[5-methyl-2-[[2-(2,2,2-trifluoroethyl)-2H-pyrrol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile;1,1,1-trifluoropropane is sourced from PubChem (CID 167682466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).