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

C36H50FN5O3 — CID 167205201

IUPACtert-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
SMILESCCc1cncc2c1c(C[C@H]1CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
InChIInChI=1S/C36H50FN5O3/c1-8-27-19-38-20-32-33(27)28(23-42(32)31-10-9-29(37)18-30(31)34(43)39(7)24(2)3)17-26-11-14-40(22-26)21-25-12-15-41(16-13-25)35(44)45-36(4,5)6/h9-10,18-20,23-26H,8,11-17,21-22H2,1-7H3/t26-/m1/s1
InChIKeyQGAAYFJMBJTMRO-AREMUKBSSA-N
MW619.83 g/mol
LogP6.72
Rot. Bonds8

About 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

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 (PubChem CID 167205201) has the molecular formula C36H50FN5O3 and a molecular weight of 619.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167205201
Molecular FormulaC36H50FN5O3
Molecular Weight619.83 g/mol
Exact Mass619.39
IUPAC Nametert-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
SMILESCCc1cncc2c1c(C[C@H]1CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
InChIInChI=1S/C36H50FN5O3/c1-8-27-19-38-20-32-33(27)28(23-42(32)31-10-9-29(37)18-30(31)34(43)39(7)24(2)3)17-26-11-14-40(22-26)21-25-12-15-41(16-13-25)35(44)45-36(4,5)6/h9-10,18-20,23-26H,8,11-17,21-22H2,1-7H3/t26-/m1/s1
InChIKeyQGAAYFJMBJTMRO-AREMUKBSSA-N
XLogP6.72
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 ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[[(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
methyl 4-[[(3R)-3-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 167204437
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
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
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-[[(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
3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 167205092
2-[3-[[(3S,5S)-1-[(1-acetylpiperidin-4-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204788
5-fluoro-N-methyl-2-[4-methyl-3-[[(3R)-1-[1-(3-oxocyclobutyl)ethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167205059
5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 169016390
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cncc2c1c(C[C@H]1CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C.
What is the InChIKey of 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?
The InChIKey is QGAAYFJMBJTMRO-AREMUKBSSA-N. The full InChI is InChI=1S/C36H50FN5O3/c1-8-27-19-38-20-32-33(27)28(23-42(32)31-10-9-29(37)18-30(31)34(43)39(7)24(2)3)17-26-11-14-40(22-26)21-25-12-15-41(16-13-25)35(44)45-36(4,5)6/h9-10,18-20,23-26H,8,11-17,21-22H2,1-7H3/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.83 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167205201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).