tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C30H34ClFN4O4 — CID 123638884

IUPACtert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cncc(F)c1)C(=O)c1ccc(CC2CCC(C(O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H34ClFN4O4/c1-30(2,3)40-29(39)36-24(10-11-25(36)27(37)22-9-12-26(31)34-16-22)14-19-5-7-21(8-6-19)28(38)35(4)18-20-13-23(32)17-33-15-20/h5-9,12-13,15-17,24-25,27,37H,10-11,14,18H2,1-4H3
InChIKeyBILJVKLFQDEHSO-UHFFFAOYSA-N
MW569.08 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123638884) has the molecular formula C30H34ClFN4O4 and a molecular weight of 569.08 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID123638884
Molecular FormulaC30H34ClFN4O4
Molecular Weight569.08 g/mol
Exact Mass568.23
IUPAC Nametert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cncc(F)c1)C(=O)c1ccc(CC2CCC(C(O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H34ClFN4O4/c1-30(2,3)40-29(39)36-24(10-11-25(36)27(37)22-9-12-26(31)34-16-22)14-19-5-7-21(8-6-19)28(38)35(4)18-20-13-23(32)17-33-15-20/h5-9,12-13,15-17,24-25,27,37H,10-11,14,18H2,1-4H3
InChIKeyBILJVKLFQDEHSO-UHFFFAOYSA-N
XLogP5.59
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.08
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[8-[[5-Chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766063
[3-[(4-Chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-4-fluorophenyl]-morpholin-4-ylmethanone
CID 56682513
tert-butyl (2S,5R)-2-[[4-[[(2R)-4-(2-fluorophenyl)-2-methyl-4-oxobutanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
CID 58125086
tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
CID 66924500
4-[8-[[2-(6-Chloropyridin-3-yl)-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 89573205
4-[8-[[2-(6-Chloropyridin-3-yl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 89573495
4-[8-[[2-(6-Chloro-3-pyridinyl)-5-(fluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 90188733
4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
CID 91668270
4-[[(2S,5R)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 117994740
4-[[(2S,5R)-5-[(4-fluorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 117994742
4-[[(2S,5R)-5-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 117994911
4-[[(2S,5R)-5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 117994913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 123638884) is tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1cncc(F)c1)C(=O)c1ccc(CC2CCC(C(O)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BILJVKLFQDEHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O4/c1-30(2,3)40-29(39)36-24(10-11-25(36)27(37)22-9-12-26(31)34-16-22)14-19-5-7-21(8-6-19)28(38)35(4)18-20-13-23(32)17-33-15-20/h5-9,12-13,15-17,24-25,27,37H,10-11,14,18H2,1-4H3.
What are the key properties of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 569.08 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123638884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).