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

C27H29ClF2N6O5 — CID 166558855

IUPACtert-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
SMILESCC(C)(C)OC(=O)Nc1c(C(N)=O)cnc2c1ccn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C27H29ClF2N6O5/c1-27(2,3)41-26(40)34-22-16-7-8-35(24(16)32-11-17(22)23(31)38)13-20(37)36-12-15(29)9-19(36)25(39)33-10-14-5-4-6-18(28)21(14)30/h4-8,11,15,19H,9-10,12-13H2,1-3H3,(H2,31,38)(H,33,39)(H,32,34,40)/t15-,19+/m1/s1
InChIKeyIZUAMKPJOXHYSI-BEFAXECRSA-N
MW591.02 g/mol
LogP3.53
Rot. Bonds7

About 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

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 (PubChem CID 166558855) has the molecular formula C27H29ClF2N6O5 and a molecular weight of 591.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166558855
Molecular FormulaC27H29ClF2N6O5
Molecular Weight591.02 g/mol
Exact Mass590.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)Nc1c(C(N)=O)cnc2c1ccn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C27H29ClF2N6O5/c1-27(2,3)41-26(40)34-22-16-7-8-35(24(16)32-11-17(22)23(31)38)13-20(37)36-12-15(29)9-19(36)25(39)33-10-14-5-4-6-18(28)21(14)30/h4-8,11,15,19H,9-10,12-13H2,1-3H3,(H2,31,38)(H,33,39)(H,32,34,40)/t15-,19+/m1/s1
InChIKeyIZUAMKPJOXHYSI-BEFAXECRSA-N
XLogP3.53
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.02
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]carbamate
CID 118322387
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 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
[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-(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
1-O-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
CID 123455068
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118330309
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 123763090
(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
1-[2-[3-acetyl-6-(tert-butylsulfamoylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123167867
1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123994505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1c(C(N)=O)cnc2c1ccn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of 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?
The InChIKey is IZUAMKPJOXHYSI-BEFAXECRSA-N. The full InChI is InChI=1S/C27H29ClF2N6O5/c1-27(2,3)41-26(40)34-22-16-7-8-35(24(16)32-11-17(22)23(31)38)13-20(37)36-12-15(29)9-19(36)25(39)33-10-14-5-4-6-18(28)21(14)30/h4-8,11,15,19H,9-10,12-13H2,1-3H3,(H2,31,38)(H,33,39)(H,32,34,40)/t15-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 591.02 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166558855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).