2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride

C69H78Cl3F6N11O11 — CID 158033166

About 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride

2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride (PubChem CID 158033166) has the molecular formula C69H78Cl3F6N11O11 and a molecular weight of 1457.80 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride
• PubChem CID: 158033166
• Molecular Formula: C69H78Cl3F6N11O11
• Molecular Weight: 1457.80 g/mol
• Exact Mass: 1455.49
• IUPAC Name: 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride
• SMILES: C.COC(=O)C[C@@H]1CCN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)C[C@@H]1OC.COC(=O)C[C@@H]1CCNC[C@@H]1OC.CO[C@H]1CN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)CC[C@H]1CC(=O)O.Cl
• InChI: InChI=1S/C30H29ClF3N5O4.C29H27ClF3N5O4.C9H17NO3.CH4.ClH/c1-16-6-5-7-19(32)29(16)37(2)26-14-22(18-10-20(33)28(31)21(34)11-18)35-25-13-23(36-39(25)26)30(41)38-9-8-17(12-27(40)43-4)24(15-38)42-3;1-15-5-4-6-18(31)28(15)36(2)25-13-21(17-9-19(32)27(30)20(33)10-17)34-24-12-22(35-38(24)25)29(41)37-8-7-16(11-26(39)40)23(14-37)42-3;1-12-8-6-10-4-3-7(8)5-9(11)13-2;;/h5-7,10-11,13-14,17,24H,8-9,12,15H2,1-4H3;4-6,9-10,12-13,16,23H,7-8,11,14H2,1-3H3,(H,39,40);7-8,10H,3-6H2,1-2H3;1H4;1H/t17-,24-;16-,23-;7-,8-;;/m000../s1
• InChIKey: NWRYISDIDBXLPX-BEVNRSDYSA-N
• XLogP: 12.31
• TPSA: 237.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.80
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride?

The IUPAC name of 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride (CID 158033166) is 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride.

What is the SMILES notation for 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride?

The canonical SMILES for 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride is C.COC(=O)C[C@@H]1CCN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)C[C@@H]1OC.COC(=O)C[C@@H]1CCNC[C@@H]1OC.CO[C@H]1CN(C(=O)c2cc3nc(-c4cc(F)c(Cl)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)CC[C@H]1CC(=O)O.Cl.

What is the InChIKey of 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride?

The InChIKey is NWRYISDIDBXLPX-BEVNRSDYSA-N. The full InChI is InChI=1S/C30H29ClF3N5O4.C29H27ClF3N5O4.C9H17NO3.CH4.ClH/c1-16-6-5-7-19(32)29(16)37(2)26-14-22(18-10-20(33)28(31)21(34)11-18)35-25-13-23(36-39(25)26)30(41)38-9-8-17(12-27(40)43-4)24(15-38)42-3;1-15-5-4-6-18(31)28(15)36(2)25-13-21(17-9-19(32)27(30)20(33)10-17)34-24-12-22(35-38(24)25)29(41)37-8-7-16(11-26(39)40)23(14-37)42-3;1-12-8-6-10-4-3-7(8)5-9(11)13-2;;/h5-7,10-11,13-14,17,24H,8-9,12,15H2,1-4H3;4-6,9-10,12-13,16,23H,7-8,11,14H2,1-3H3,(H,39,40);7-8,10H,3-6H2,1-2H3;1H4;1H/t17-,24-;16-,23-;7-,8-;;/m000../s1.

What are the key properties of 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride?

2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride has a molecular weight of 1457.80 g/mol, XLogP of 12.31, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;methane;methyl 2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;methyl 2-[(3R,4S)-3-methoxypiperidin-4-yl]acetate;hydrochloride is sourced from PubChem (CID 158033166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).