tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde

C95H126BrF3I2N28O9 — CID 158074457

About tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde

tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 158074457) has the molecular formula C95H126BrF3I2N28O9 and a molecular weight of 2194.95 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158074457
• Molecular Formula: C95H126BrF3I2N28O9
• Molecular Weight: 2194.95 g/mol
• Exact Mass: 2192.75
• IUPAC Name: tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(NC2CCC2)n1.CC(C)(C)OC(=O)Cn1cc(I)c(NC2CCC2)n1.Ic1cn[nH]c1NC1CCC1.Nc1ccn[nH]1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(NC2CCC2)n1)N1CCc2n[nH]nc2C1.O=C1CCC1.O=CC(F)(F)F.c1cc(NC2CCC2)[nH]n1
• InChI: InChI=1S/C27H30N10O.C26H32N6O2.C13H20IN3O2.C7H10IN3.C7H11N3.C6H11BrO2.C4H6O.C3H5N3.C2HF3O/c38-25(36-9-8-23-24(15-36)33-35-32-23)16-37-14-22(26(34-37)30-20-6-3-7-20)19-12-28-27(29-13-19)31-21-10-17-4-1-2-5-18(17)11-21;1-26(2,3)34-23(33)16-32-15-22(24(31-32)29-20-9-6-10-20)19-13-27-25(28-14-19)30-21-11-17-7-4-5-8-18(17)12-21;1-13(2,3)19-11(18)8-17-7-10(14)12(16-17)15-9-5-4-6-9;8-6-4-9-11-7(6)10-5-2-1-3-5;1-2-6(3-1)9-7-4-5-8-10-7;1-6(2,3)9-5(8)4-7;5-4-2-1-3-4;4-3-1-2-5-6-3;3-2(4,5)1-6/h1-2,4-5,12-14,20-21H,3,6-11,15-16H2,(H,30,34)(H,28,29,31)(H,32,33,35);4-5,7-8,13-15,20-21H,6,9-12,16H2,1-3H3,(H,29,31)(H,27,28,30);7,9H,4-6,8H2,1-3H3,(H,15,16);4-5H,1-3H2,(H2,9,10,11);4-6H,1-3H2,(H2,8,9,10);4H2,1-3H3;1-3H2;1-2H,(H3,4,5,6);1H
• InChIKey: FMEVSHMRPPAZDY-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 476.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.95
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde (CID 158074457) is tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(NC2CCC2)n1.CC(C)(C)OC(=O)Cn1cc(I)c(NC2CCC2)n1.Ic1cn[nH]c1NC1CCC1.Nc1ccn[nH]1.O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(NC2CCC2)n1)N1CCc2n[nH]nc2C1.O=C1CCC1.O=CC(F)(F)F.c1cc(NC2CCC2)[nH]n1.

What is the InChIKey of tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is FMEVSHMRPPAZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O.C26H32N6O2.C13H20IN3O2.C7H10IN3.C7H11N3.C6H11BrO2.C4H6O.C3H5N3.C2HF3O/c38-25(36-9-8-23-24(15-36)33-35-32-23)16-37-14-22(26(34-37)30-20-6-3-7-20)19-12-28-27(29-13-19)31-21-10-17-4-1-2-5-18(17)11-21;1-26(2,3)34-23(33)16-32-15-22(24(31-32)29-20-9-6-10-20)19-13-27-25(28-14-19)30-21-11-17-7-4-5-8-18(17)12-21;1-13(2,3)19-11(18)8-17-7-10(14)12(16-17)15-9-5-4-6-9;8-6-4-9-11-7(6)10-5-2-1-3-5;1-2-6(3-1)9-7-4-5-8-10-7;1-6(2,3)9-5(8)4-7;5-4-2-1-3-4;4-3-1-2-5-6-3;3-2(4,5)1-6/h1-2,4-5,12-14,20-21H,3,6-11,15-16H2,(H,30,34)(H,28,29,31)(H,32,33,35);4-5,7-8,13-15,20-21H,6,9-12,16H2,1-3H3,(H,29,31)(H,27,28,30);7,9H,4-6,8H2,1-3H3,(H,15,16);4-5H,1-3H2,(H2,9,10,11);4-6H,1-3H2,(H2,8,9,10);4H2,1-3H3;1-3H2;1-2H,(H3,4,5,6);1H.

What are the key properties of tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde?

tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 2194.95 g/mol, XLogP of 16.16, 23 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromoacetate;tert-butyl 2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]acetate;tert-butyl 2-[3-(cyclobutylamino)-4-iodopyrazol-1-yl]acetate;cyclobutanone;2-[3-(cyclobutylamino)-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;N-cyclobutyl-4-iodo-1H-pyrazol-5-amine;N-cyclobutyl-1H-pyrazol-5-amine;1H-pyrazol-5-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158074457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).