benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

C22H24FN5O3 — CID 142504355

IUPACbenzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc2[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24FN5O3/c1-28(22(30)31-13-14-5-3-2-4-6-14)12-16-10-18-17(25-16)7-8-20(26-18)27-21(29)19-9-15(23)11-24-19/h2-8,10,15,19,24-25H,9,11-13H2,1H3,(H,26,27,29)/t15-,19-/m1/s1
InChIKeyUHWNSIKQZKCHLD-DNVCBOLYSA-N
MW425.46 g/mol
LogP2.97
Rot. Bonds6

About benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate

benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (PubChem CID 142504355) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
PubChem CID142504355
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Namebenzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc2[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24FN5O3/c1-28(22(30)31-13-14-5-3-2-4-6-14)12-16-10-18-17(25-16)7-8-20(26-18)27-21(29)19-9-15(23)11-24-19/h2-8,10,15,19,24-25H,9,11-13H2,1H3,(H,26,27,29)/t15-,19-/m1/s1
InChIKeyUHWNSIKQZKCHLD-DNVCBOLYSA-N
XLogP2.97
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44296868
((S)-1-{(S)-2-[(S)-1-(1H-Benzoimidazole-2-carbonyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid benzyl ester
CID 10076168
(S)-benzyl 5-guanidino-1-(1-methyl-1H-benzo[d]imidazol-2-yl)-1-oxopentan-2-ylcarbamate
CID 46882014
((S)-2-Methyl-1-{(S)-2-[(S)-2-methyl-1-(1-methyl-1H-benzoimidazole-2-carbonyl)-propylcarbamoyl]-pyrrolidine-1-carbonyl}-propyl)-carbamic acid benzyl ester
CID 10415426
benzyl N-[(1S)-3-[(2S)-2-ethyl-1-piperidyl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]carbamoyl]-3-oxo-propyl]carbamate
CID 145999088
benzyl N-[(1S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]carbamoyl]-3-[(2S)-2-methyl-1-piperidyl]-3-oxo-propyl]carbamate
CID 145999110
[1-[2-(1H-Imidazol-4-yl)-ethylcarbamoyl]-2-(1H-indol-3-yl)-ethyl]-carbamic acid benzyl ester
CID 44301620
benzyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029192
benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763334
benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
CID 67342582
benzyl (2S,4S)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506312
Benzyl 2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69554782

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate (CID 142504355) is benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc2[nH]1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is UHWNSIKQZKCHLD-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-28(22(30)31-13-14-5-3-2-4-6-14)12-16-10-18-17(25-16)7-8-20(26-18)27-21(29)19-9-15(23)11-24-19/h2-8,10,15,19,24-25H,9,11-13H2,1H3,(H,26,27,29)/t15-,19-/m1/s1.
What are the key properties of benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate?
benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 425.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 142504355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).