3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C99H97ClF8N32O14 — CID 160820531

About 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 160820531) has the molecular formula C99H97ClF8N32O14 and a molecular weight of 2146.51 g/mol. Its IUPAC name is 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 160820531
• Molecular Formula: C99H97ClF8N32O14
• Molecular Weight: 2146.51 g/mol
• Exact Mass: 2144.74
• IUPAC Name: 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.Nc1cccn(-c2ncccc2F)c1=O
• InChI: InChI=1S/2C26H26F2N8O4.C21H18F2N8O2.C16H19ClFN5O3.C10H8FN3O/c2*1-26(2,3)40-25(39)34(4)20-12-19(33-21-14(13-30-36(20)21)23(37)32-18-11-16(18)28)31-17-8-6-10-35(24(17)38)22-15(27)7-5-9-29-22;1-24-17-9-16(29-18-11(10-26-31(17)18)20(32)28-15-8-13(15)23)27-14-5-3-7-30(21(14)33)19-12(22)4-2-6-25-19;1-16(2,3)26-15(25)22(4)12-6-11(17)21-13-8(7-19-23(12)13)14(24)20-10-5-9(10)18;11-7-3-1-5-13-9(7)14-6-2-4-8(12)10(14)15/h2*5-10,12-13,16,18H,11H2,1-4H3,(H,31,33)(H,32,37);2-7,9-10,13,15,24H,8H2,1H3,(H,27,29)(H,28,32);6-7,9-10H,5H2,1-4H3,(H,20,24);1-6H,12H2/t2*16-,18+;13-,15+;9-,10+;/m0000./s1
• InChIKey: SFMGUWFECNLMNB-VNIPZPLQSA-N
• XLogP: 12.33
• TPSA: 539.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 22
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2146.51
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 160820531) is 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.Nc1cccn(-c2ncccc2F)c1=O.

What is the InChIKey of 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SFMGUWFECNLMNB-VNIPZPLQSA-N. The full InChI is InChI=1S/2C26H26F2N8O4.C21H18F2N8O2.C16H19ClFN5O3.C10H8FN3O/c2*1-26(2,3)40-25(39)34(4)20-12-19(33-21-14(13-30-36(20)21)23(37)32-18-11-16(18)28)31-17-8-6-10-35(24(17)38)22-15(27)7-5-9-29-22;1-24-17-9-16(29-18-11(10-26-31(17)18)20(32)28-15-8-13(15)23)27-14-5-3-7-30(21(14)33)19-12(22)4-2-6-25-19;1-16(2,3)26-15(25)22(4)12-6-11(17)21-13-8(7-19-23(12)13)14(24)20-10-5-9(10)18;11-7-3-1-5-13-9(7)14-6-2-4-8(12)10(14)15/h2*5-10,12-13,16,18H,11H2,1-4H3,(H,31,33)(H,32,37);2-7,9-10,13,15,24H,8H2,1H3,(H,27,29)(H,28,32);6-7,9-10H,5H2,1-4H3,(H,20,24);1-6H,12H2/t2*16-,18+;13-,15+;9-,10+;/m0000./s1.

What are the key properties of 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 2146.51 g/mol, XLogP of 12.33, 22 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-(3-fluoro-2-pyridinyl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;bis(tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 160820531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).