tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

C36H50FN5O3 — CID 167205073

IUPACtert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1-n1cc(C[C@@H]2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C2)c2c(C)cncc21)C(C)C
InChIInChI=1S/C36H50FN5O3/c1-8-41(24(2)3)34(43)30-18-29(37)9-10-31(30)42-23-28(33-25(4)19-38-20-32(33)42)17-27-11-14-39(22-27)21-26-12-15-40(16-13-26)35(44)45-36(5,6)7/h9-10,18-20,23-24,26-27H,8,11-17,21-22H2,1-7H3/t27-/m0/s1
InChIKeyLVTNKBVOOAXJDK-MHZLTWQESA-N
MW619.83 g/mol
LogP6.86
Rot. Bonds8

About tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 167205073) has the molecular formula C36H50FN5O3 and a molecular weight of 619.83 g/mol. Its IUPAC name is tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID167205073
Molecular FormulaC36H50FN5O3
Molecular Weight619.83 g/mol
Exact Mass619.39
IUPAC Nametert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1-n1cc(C[C@@H]2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C2)c2c(C)cncc21)C(C)C
InChIInChI=1S/C36H50FN5O3/c1-8-41(24(2)3)34(43)30-18-29(37)9-10-31(30)42-23-28(33-25(4)19-38-20-32(33)42)17-27-11-14-39(22-27)21-26-12-15-40(16-13-26)35(44)45-36(5,6)7/h9-10,18-20,23-24,26-27H,8,11-17,21-22H2,1-7H3/t27-/m0/s1
InChIKeyLVTNKBVOOAXJDK-MHZLTWQESA-N
XLogP6.86
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[(3S)-3-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 167204374
tert-butyl 4-[[(3S)-3-[[4-ethyl-1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 167205201
methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate
CID 167204765
2-[3-[[(3R)-1-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204384
5-fluoro-N-methyl-2-[4-methyl-3-[[(3R)-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167205290
2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid
CID 167204392
5-fluoro-2-[3-[[1-[[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
CID 167204995
1-[4-[[(3R)-3-[[1-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 167205347
1-[4-[[(3R)-3-[[1-[2-(4-azaspiro[2.4]heptane-4-carbonyl)-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 167204826
[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 170075950
2-[3-[[(3S)-1-[(2R)-2-acetamidopropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 169016445
5-fluoro-N-methyl-2-[4-methyl-3-[[1-(oxolan-3-ylmethyl)azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167204373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 167205073) is tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is CCN(C(=O)c1cc(F)ccc1-n1cc(C[C@@H]2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C2)c2c(C)cncc21)C(C)C.
What is the InChIKey of tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is LVTNKBVOOAXJDK-MHZLTWQESA-N. The full InChI is InChI=1S/C36H50FN5O3/c1-8-41(24(2)3)34(43)30-18-29(37)9-10-31(30)42-23-28(33-25(4)19-38-20-32(33)42)17-27-11-14-39(22-27)21-26-12-15-40(16-13-26)35(44)45-36(5,6)7/h9-10,18-20,23-24,26-27H,8,11-17,21-22H2,1-7H3/t27-/m0/s1.
What are the key properties of tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 619.83 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167205073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).