tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate

C22H23FN4O3 — CID 139392901

IUPACtert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2c(C=O)cncc2-c2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C22H23FN4O3/c1-22(2,3)30-21(29)26-18-4-5-27(12-18)20-16(13-28)10-25-11-19(20)15-6-14(9-24)7-17(23)8-15/h6-8,10-11,13,18H,4-5,12H2,1-3H3,(H,26,29)/t18-/m0/s1
InChIKeyNTQPNXJTTAQTEB-SFHVURJKSA-N
MW410.45 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 139392901) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID139392901
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Nametert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2c(C=O)cncc2-c2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C22H23FN4O3/c1-22(2,3)30-21(29)26-18-4-5-27(12-18)20-16(13-28)10-25-11-19(20)15-6-14(9-24)7-17(23)8-15/h6-8,10-11,13,18H,4-5,12H2,1-3H3,(H,26,29)/t18-/m0/s1
InChIKeyNTQPNXJTTAQTEB-SFHVURJKSA-N
XLogP3.68
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392692
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
CID 139392676
tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 139392588
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate
CID 140837188
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
CID 171535239
tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392813
tert-butyl N-[1-[3-(3,5-dimethylphenyl)-5-(hydroxymethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 118057666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate (CID 139392901) is tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2c(C=O)cncc2-c2cc(F)cc(C#N)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is NTQPNXJTTAQTEB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-22(2,3)30-21(29)26-18-4-5-27(12-18)20-16(13-28)10-25-11-19(20)15-6-14(9-24)7-17(23)8-15/h6-8,10-11,13,18H,4-5,12H2,1-3H3,(H,26,29)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 410.45 g/mol, XLogP of 3.68, 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-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139392901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).