benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate

C55H49F5N12O6S — CID 163537888

IUPACbenzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate
SMILESC[C@H](C#Cc1ncc(F)cc1C1CCCN1c1ccc2[nH]cnc2n1)NC(=O)OCc1ccccc1.C[C@H](C#Cc1ncc(F)cc1C1CCCN1c1ccc2ncn(S(=O)(=O)C(F)(F)F)c2n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H24F4N6O4S.C27H25FN6O2/c1-18(35-27(39)42-16-19-6-3-2-4-7-19)9-10-22-21(14-20(29)15-33-22)24-8-5-13-37(24)25-12-11-23-26(36-25)38(17-34-23)43(40,41)28(30,31)32;1-18(32-27(35)36-16-19-6-3-2-4-7-19)9-10-22-21(14-20(28)15-29-22)24-8-5-13-34(24)25-12-11-23-26(33-25)31-17-30-23/h2-4,6-7,11-12,14-15,17-18,24H,5,8,13,16H2,1H3,(H,35,39);2-4,6-7,11-12,14-15,17-18,24H,5,8,13,16H2,1H3,(H,32,35)(H,30,31,33)/t2*18-,24?/m11/s1
InChIKeyDYOQUIXLRRZYGQ-KQEUQCFTSA-N
MW1101.13 g/mol
LogP9.17
Rot. Bonds11

About benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate

benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate (PubChem CID 163537888) has the molecular formula C55H49F5N12O6S and a molecular weight of 1101.13 g/mol. Its IUPAC name is benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate
PubChem CID163537888
Molecular FormulaC55H49F5N12O6S
Molecular Weight1101.13 g/mol
Exact Mass1100.35
IUPAC Namebenzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate
SMILESC[C@H](C#Cc1ncc(F)cc1C1CCCN1c1ccc2[nH]cnc2n1)NC(=O)OCc1ccccc1.C[C@H](C#Cc1ncc(F)cc1C1CCCN1c1ccc2ncn(S(=O)(=O)C(F)(F)F)c2n1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H24F4N6O4S.C27H25FN6O2/c1-18(35-27(39)42-16-19-6-3-2-4-7-19)9-10-22-21(14-20(29)15-33-22)24-8-5-13-37(24)25-12-11-23-26(36-25)38(17-34-23)43(40,41)28(30,31)32;1-18(32-27(35)36-16-19-6-3-2-4-7-19)9-10-22-21(14-20(28)15-29-22)24-8-5-13-34(24)25-12-11-23-26(33-25)31-17-30-23/h2-4,6-7,11-12,14-15,17-18,24H,5,8,13,16H2,1H3,(H,35,39);2-4,6-7,11-12,14-15,17-18,24H,5,8,13,16H2,1H3,(H,32,35)(H,30,31,33)/t2*18-,24?/m11/s1
InChIKeyDYOQUIXLRRZYGQ-KQEUQCFTSA-N
XLogP9.17
TPSA215.34 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.13
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
CID 67325857
benzyl N-[2-[10-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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 67345479
benzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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 67345484
benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate
CID 67379587
benzyl (3R,5S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)piperidine-1-carboxylate
CID 68403886
benzyl (3S,5S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-yl]amino]-5-(trifluoromethyl)piperidine-1-carboxylate
CID 69810694
benzyl N-[(2R)-4-[5-fluoro-3-[(2R)-1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate
CID 153580371
benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate
CID 153580373
benzyl N-[(2R)-4-[5-fluoro-3-[(2R)-1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate
CID 153580378
benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate
CID 153580379
benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;2,2,2-trifluoroethanamine
CID 157061092
benzyl 3-amino-4,4-difluoropiperidine-1-carboxylate;benzyl 4,4-difluoro-3-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate;N-(4,4-difluoropiperidin-3-yl)-6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-amine;methane
CID 161556273

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate (CID 163537888) is benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate is C[C@H](C#Cc1ncc(F)cc1C1CCCN1c1ccc2[nH]cnc2n1)NC(=O)OCc1ccccc1.C[C@H](C#Cc1ncc(F)cc1C1CCCN1c1ccc2ncn(S(=O)(=O)C(F)(F)F)c2n1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate?
The InChIKey is DYOQUIXLRRZYGQ-KQEUQCFTSA-N. The full InChI is InChI=1S/C28H24F4N6O4S.C27H25FN6O2/c1-18(35-27(39)42-16-19-6-3-2-4-7-19)9-10-22-21(14-20(29)15-33-22)24-8-5-13-37(24)25-12-11-23-26(36-25)38(17-34-23)43(40,41)28(30,31)32;1-18(32-27(35)36-16-19-6-3-2-4-7-19)9-10-22-21(14-20(28)15-29-22)24-8-5-13-34(24)25-12-11-23-26(33-25)31-17-30-23/h2-4,6-7,11-12,14-15,17-18,24H,5,8,13,16H2,1H3,(H,35,39);2-4,6-7,11-12,14-15,17-18,24H,5,8,13,16H2,1H3,(H,32,35)(H,30,31,33)/t2*18-,24?/m11/s1.
What are the key properties of benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate?
benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate has a molecular weight of 1101.13 g/mol, XLogP of 9.17, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-4-[5-fluoro-3-[1-(1H-imidazo[4,5-b]pyridin-5-yl)pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate;benzyl N-[(2R)-4-[5-fluoro-3-[1-[3-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-yl]-2-pyridinyl]but-3-yn-2-yl]carbamate is sourced from PubChem (CID 163537888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).