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Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

C22H30BrN5O3 — CID 156623642

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESC[C@H](NC(=O)c1cnc(C#N)c(Br)c1N1CC[C@](C)(NC(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C22H30BrN5O3/c1-13(14-6-7-14)26-19(29)15-11-25-16(10-24)17(23)18(15)28-9-8-22(5,12-28)27-20(30)31-21(2,3)4/h11,13-14H,6-9,12H2,1-5H3,(H,26,29)(H,27,30)/t13-,22-/m0/s1
InChIKeyZCQBEEPMFQAKSB-XMHCIUCPSA-N
MW492.42 g/mol
LogP3.74
Rot. Bonds5

About Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (PubChem CID 156623642) has the molecular formula C22H30BrN5O3 and a molecular weight of 492.42 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
PubChem CID156623642
Molecular FormulaC22H30BrN5O3
Molecular Weight492.42 g/mol
Exact Mass491.15
IUPAC Nametert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESC[C@H](NC(=O)c1cnc(C#N)c(Br)c1N1CC[C@](C)(NC(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C22H30BrN5O3/c1-13(14-6-7-14)26-19(29)15-11-25-16(10-24)17(23)18(15)28-9-8-22(5,12-28)27-20(30)31-21(2,3)4/h11,13-14H,6-9,12H2,1-5H3,(H,26,29)(H,27,30)/t13-,22-/m0/s1
InChIKeyZCQBEEPMFQAKSB-XMHCIUCPSA-N
XLogP3.74
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (CID 156623642) is tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is C[C@H](NC(=O)c1cnc(C#N)c(Br)c1N1CC[C@](C)(NC(=O)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The InChIKey is ZCQBEEPMFQAKSB-XMHCIUCPSA-N. The full InChI is InChI=1S/C22H30BrN5O3/c1-13(14-6-7-14)26-19(29)15-11-25-16(10-24)17(23)18(15)28-9-8-22(5,12-28)27-20(30)31-21(2,3)4/h11,13-14H,6-9,12H2,1-5H3,(H,26,29)(H,27,30)/t13-,22-/m0/s1.
What are the key properties of Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate has a molecular weight of 492.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 156623642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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