tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

C23H24F2N4O3 — CID 156623594

IUPACtert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCN(c2c(C=O)cnc(C#N)c2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C23H24F2N4O3/c1-22(2,3)32-21(31)28-23(4)5-6-29(13-23)20-15(12-30)11-27-18(10-26)19(20)14-7-16(24)9-17(25)8-14/h7-9,11-12H,5-6,13H2,1-4H3,(H,28,31)/t23-/m0/s1
InChIKeyAUTDSLTUKBKTFF-QHCPKHFHSA-N
MW442.47 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (PubChem CID 156623594) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
PubChem CID156623594
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Nametert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCN(c2c(C=O)cnc(C#N)c2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C23H24F2N4O3/c1-22(2,3)32-21(31)28-23(4)5-6-29(13-23)20-15(12-30)11-27-18(10-26)19(20)14-7-16(24)9-17(25)8-14/h7-9,11-12H,5-6,13H2,1-4H3,(H,28,31)/t23-/m0/s1
InChIKeyAUTDSLTUKBKTFF-QHCPKHFHSA-N
XLogP4.20
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (CID 156623594) is tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C)CCN(c2c(C=O)cnc(C#N)c2-c2cc(F)cc(F)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The InChIKey is AUTDSLTUKBKTFF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-22(2,3)32-21(31)28-23(4)5-6-29(13-23)20-15(12-30)11-27-18(10-26)19(20)14-7-16(24)9-17(25)8-14/h7-9,11-12H,5-6,13H2,1-4H3,(H,28,31)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate has a molecular weight of 442.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 156623594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).