tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde

C103H118F9N17O9 — CID 157236986

About tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde

tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 157236986) has the molecular formula C103H118F9N17O9 and a molecular weight of 1909.17 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157236986
• Molecular Formula: C103H118F9N17O9
• Molecular Weight: 1909.17 g/mol
• Exact Mass: 1907.92
• IUPAC Name: tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.C.CC#CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@H]1C.CC#CC(=O)O.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)CC[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21.O=CC(F)(F)F
• InChI: InChI=1S/C33H38F2N6O3.C32H32F2N6O2.C29H31F2N5O.C4H4O2.C2HF3O.3CH4/c1-18(2)26-28(19(3)13-14-36-26)41-30-23(15-25(35)27(37-30)22-11-9-10-12-24(22)34)29(38-31(41)42)39-16-21(5)40(17-20(39)4)32(43)44-33(6,7)8;1-7-10-26(41)38-16-21(6)39(17-20(38)5)30-23-15-25(34)28(22-11-8-9-12-24(22)33)36-31(23)40(32(42)37-30)29-19(4)13-14-35-27(29)18(2)3;1-16(2)24-26(18(4)12-13-32-24)36-28-21(14-23(31)25(33-28)20-8-6-7-9-22(20)30)27(34-29(36)37)35-15-17(3)10-11-19(35)5;1-2-3-4(5)6;3-2(4,5)1-6;;;/h9-15,18,20-21H,16-17H2,1-8H3;8-9,11-15,18,20-21H,16-17H2,1-6H3;6-9,12-14,16-17,19H,10-11,15H2,1-5H3;1H3,(H,5,6);1H;3*1H4/t2*20-,21+;17-,19-;;;;;/m010...../s1
• InChIKey: AUTCLWBCJPHWJO-KJPAESGGSA-N
• XLogP: 20.32
• TPSA: 295.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.17
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde (CID 157236986) is tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde is C.C.C.CC#CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@H]1C.CC#CC(=O)O.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)CC[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21.O=CC(F)(F)F.

What is the InChIKey of tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is AUTCLWBCJPHWJO-KJPAESGGSA-N. The full InChI is InChI=1S/C33H38F2N6O3.C32H32F2N6O2.C29H31F2N5O.C4H4O2.C2HF3O.3CH4/c1-18(2)26-28(19(3)13-14-36-26)41-30-23(15-25(35)27(37-30)22-11-9-10-12-24(22)34)29(38-31(41)42)39-16-21(5)40(17-20(39)4)32(43)44-33(6,7)8;1-7-10-26(41)38-16-21(6)39(17-20(38)5)30-23-15-25(34)28(22-11-8-9-12-24(22)33)36-31(23)40(32(42)37-30)29-19(4)13-14-35-27(29)18(2)3;1-16(2)24-26(18(4)12-13-32-24)36-28-21(14-23(31)25(33-28)20-8-6-7-9-22(20)30)27(34-29(36)37)35-15-17(3)10-11-19(35)5;1-2-3-4(5)6;3-2(4,5)1-6;;;/h9-15,18,20-21H,16-17H2,1-8H3;8-9,11-15,18,20-21H,16-17H2,1-6H3;6-9,12-14,16-17,19H,10-11,15H2,1-5H3;1H3,(H,5,6);1H;3*1H4/t2*20-,21+;17-,19-;;;;;/m010...../s1.

What are the key properties of tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde?

tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1909.17 g/mol, XLogP of 20.32, 12 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;but-2-ynoic acid;4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157236986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).