methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride

C22H22Cl2F2N6O4 — CID 166518181

IUPACmethyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncnc(N)c12.Cl
InChIInChI=1S/C22H21ClF2N6O4.ClH/c1-35-22(34)13-8-30(20-17(13)19(26)28-10-29-20)9-16(32)31-7-12(24)5-15(31)21(33)27-6-11-3-2-4-14(23)18(11)25;/h2-4,8,10,12,15H,5-7,9H2,1H3,(H,27,33)(H2,26,28,29);1H/t12-,15+;/m1./s1
InChIKeyXFOCVYVZZSAQJU-YLCXCWDSSA-N
MW543.36 g/mol
LogP2.27
Rot. Bonds6

About methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride

methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride (PubChem CID 166518181) has the molecular formula C22H22Cl2F2N6O4 and a molecular weight of 543.36 g/mol. Its IUPAC name is methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
PubChem CID166518181
Molecular FormulaC22H22Cl2F2N6O4
Molecular Weight543.36 g/mol
Exact Mass542.10
IUPAC Namemethyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncnc(N)c12.Cl
InChIInChI=1S/C22H21ClF2N6O4.ClH/c1-35-22(34)13-8-30(20-17(13)19(26)28-10-29-20)9-16(32)31-7-12(24)5-15(31)21(33)27-6-11-3-2-4-14(23)18(11)25;/h2-4,8,10,12,15H,5-7,9H2,1H3,(H,27,33)(H2,26,28,29);1H/t12-,15+;/m1./s1
InChIKeyXFOCVYVZZSAQJU-YLCXCWDSSA-N
XLogP2.27
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride with MolForge

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Related Compounds

(2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 166772343
tert-butyl N-[[3-[4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]carbamate
CID 166517845
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 166772431
(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118330253
[3-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 118322280
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]prop-2-ynoic acid
CID 118322942
tert-butyl N-[5-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]carbamate
CID 166558855
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
CID 130318487
[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid
CID 118332620

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride (CID 166518181) is methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride is COC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncnc(N)c12.Cl.
What is the InChIKey of methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?
The InChIKey is XFOCVYVZZSAQJU-YLCXCWDSSA-N. The full InChI is InChI=1S/C22H21ClF2N6O4.ClH/c1-35-22(34)13-8-30(20-17(13)19(26)28-10-29-20)9-16(32)31-7-12(24)5-15(31)21(33)27-6-11-3-2-4-14(23)18(11)25;/h2-4,8,10,12,15H,5-7,9H2,1H3,(H,27,33)(H2,26,28,29);1H/t12-,15+;/m1./s1.
What are the key properties of methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride?
methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride has a molecular weight of 543.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 166518181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).