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

C30H29ClF3N5O4 — CID 134280622

IUPACmethyl 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
SMILESCOC(=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
InChIInChI=1S/C30H29ClF3N5O4/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/h5-7,10-11,13-14,17,24H,8-9,12,15H2,1-4H3/t17-,24-/m0/s1
InChIKeyAZBSIYGQAORSQJ-XDHUDOTRSA-N
MW616.04 g/mol
LogP5.58
Rot. Bonds7

About 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)-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 (PubChem CID 134280622) has the molecular formula C30H29ClF3N5O4 and a molecular weight of 616.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID134280622
Molecular FormulaC30H29ClF3N5O4
Molecular Weight616.04 g/mol
Exact Mass615.19
IUPAC Namemethyl 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
SMILESCOC(=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
InChIInChI=1S/C30H29ClF3N5O4/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/h5-7,10-11,13-14,17,24H,8-9,12,15H2,1-4H3/t17-,24-/m0/s1
InChIKeyAZBSIYGQAORSQJ-XDHUDOTRSA-N
XLogP5.58
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.04
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 134280622) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is AZBSIYGQAORSQJ-XDHUDOTRSA-N. The full InChI is InChI=1S/C30H29ClF3N5O4/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/h5-7,10-11,13-14,17,24H,8-9,12,15H2,1-4H3/t17-,24-/m0/s1.
What are the key properties of 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)-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 has a molecular weight of 616.04 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134280622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).