2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane

C61H63Cl4F2IN10O8 — CID 159420553

IUPAC2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane
SMILESCCOC(=O)C[C@@H]1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)C[C@@H]1OC.CI.CO[C@H]1CN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC[C@H]1CC(=O)O
InChIInChI=1S/C31H32Cl2FN5O4.C29H28Cl2FN5O4.CH3I/c1-5-43-29(40)14-20-11-12-38(17-26(20)42-4)31(41)25-15-27-35-24(19-9-10-21(32)23(34)13-19)16-28(39(27)36-25)37(3)30-18(2)7-6-8-22(30)33;1-16-5-4-6-20(31)28(16)35(2)26-14-22(17-7-8-19(30)21(32)11-17)33-25-13-23(34-37(25)26)29(40)36-10-9-18(12-27(38)39)24(15-36)41-3;1-2/h6-10,13,15-16,20,26H,5,11-12,14,17H2,1-4H3;4-8,11,13-14,18,24H,9-10,12,15H2,1-3H3,(H,38,39);1H3/t20-,26-;18-,24-;/m00./s1
InChIKeyLPSFMAWNSDYSSF-LIERETDJSA-N
MW1370.95 g/mol
LogP13.27
Rot. Bonds15

About 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane

2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane (PubChem CID 159420553) has the molecular formula C61H63Cl4F2IN10O8 and a molecular weight of 1370.95 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane.

Molecular Properties

Compound Name2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane
PubChem CID159420553
Molecular FormulaC61H63Cl4F2IN10O8
Molecular Weight1370.95 g/mol
Exact Mass1368.26
IUPAC Name2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane
SMILESCCOC(=O)C[C@@H]1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)C[C@@H]1OC.CI.CO[C@H]1CN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC[C@H]1CC(=O)O
InChIInChI=1S/C31H32Cl2FN5O4.C29H28Cl2FN5O4.CH3I/c1-5-43-29(40)14-20-11-12-38(17-26(20)42-4)31(41)25-15-27-35-24(19-9-10-21(32)23(34)13-19)16-28(39(27)36-25)37(3)30-18(2)7-6-8-22(30)33;1-16-5-4-6-20(31)28(16)35(2)26-14-22(17-7-8-19(30)21(32)11-17)33-25-13-23(34-37(25)26)29(40)36-10-9-18(12-27(38)39)24(15-36)41-3;1-2/h6-10,13,15-16,20,26H,5,11-12,14,17H2,1-4H3;4-8,11,13-14,18,24H,9-10,12,15H2,1-3H3,(H,38,39);1H3/t20-,26-;18-,24-;/m00./s1
InChIKeyLPSFMAWNSDYSSF-LIERETDJSA-N
XLogP13.27
TPSA189.54 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.95
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane with MolForge

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Related Compounds

2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
CID 134280552
2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
CID 159410843
ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 142297765
2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide
CID 161284335
[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 134320514
[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 134320702
ethyl 5-chloro-7-(2-methoxy-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-methoxy-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 7-(2-methoxy-N,6-dimethylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;7-(2-methoxy-N,6-dimethylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 160731163
ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 134280577
5-chloro-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 5-chloro-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-chloro-N-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 161069634
ethyl 2-[(5R)-3-[5-chloro-7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 134320437
[7-(dimethylamino)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135300332
2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium
CID 158587315

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane?
The IUPAC name of 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane (CID 159420553) is 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane.
What is the SMILES notation for 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane?
The canonical SMILES for 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane is CCOC(=O)C[C@@H]1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)C[C@@H]1OC.CI.CO[C@H]1CN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(N(C)c4c(C)cccc4Cl)n3n2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane?
The InChIKey is LPSFMAWNSDYSSF-LIERETDJSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O4.C29H28Cl2FN5O4.CH3I/c1-5-43-29(40)14-20-11-12-38(17-26(20)42-4)31(41)25-15-27-35-24(19-9-10-21(32)23(34)13-19)16-28(39(27)36-25)37(3)30-18(2)7-6-8-22(30)33;1-16-5-4-6-20(31)28(16)35(2)26-14-22(17-7-8-19(30)21(32)11-17)33-25-13-23(34-37(25)26)29(40)36-10-9-18(12-27(38)39)24(15-36)41-3;1-2/h6-10,13,15-16,20,26H,5,11-12,14,17H2,1-4H3;4-8,11,13-14,18,24H,9-10,12,15H2,1-3H3,(H,38,39);1H3/t20-,26-;18-,24-;/m00./s1.
What are the key properties of 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane?
2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane has a molecular weight of 1370.95 g/mol, XLogP of 13.27, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane is sourced from PubChem (CID 159420553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).