9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate

C34H26ClFN4O3 — CID 177228282

IUPAC9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc2cccnc12)[C@H]1[C@@H](c2cnc(Cl)c(F)c2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H26ClFN4O3/c35-32-28(36)17-21(18-38-32)22-14-16-40(31(22)33(41)39-29-13-5-7-20-8-6-15-37-30(20)29)34(42)43-19-27-25-11-3-1-9-23(25)24-10-2-4-12-26(24)27/h1-13,15,17-18,22,27,31H,14,16,19H2,(H,39,41)/t22-,31-/m1/s1
InChIKeyFOEJJZOVNKFQLE-JPZYQRIQSA-N
MW593.06 g/mol
LogP7.17
Rot. Bonds5

About 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 177228282) has the molecular formula C34H26ClFN4O3 and a molecular weight of 593.06 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID177228282
Molecular FormulaC34H26ClFN4O3
Molecular Weight593.06 g/mol
Exact Mass592.17
IUPAC Name9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc2cccnc12)[C@H]1[C@@H](c2cnc(Cl)c(F)c2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H26ClFN4O3/c35-32-28(36)17-21(18-38-32)22-14-16-40(31(22)33(41)39-29-13-5-7-20-8-6-15-37-30(20)29)34(42)43-19-27-25-11-3-1-9-23(25)24-10-2-4-12-26(24)27/h1-13,15,17-18,22,27,31H,14,16,19H2,(H,39,41)/t22-,31-/m1/s1
InChIKeyFOEJJZOVNKFQLE-JPZYQRIQSA-N
XLogP7.17
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.06
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-N-quinolin-8-ylpyrrolidine-2-carboxamide
CID 177228252
1-[2-(2-fluorophenyl)acetyl]-N-quinolin-8-ylpiperidine-4-carboxamide
CID 113008377
3-(4-carbamoylphenyl)-1-prop-2-enoyl-N-quinolin-8-ylazetidine-2-carboxamide
CID 177188397
5-chloro-2-fluoro-N-quinolin-8-ylbenzamide
CID 17416993
(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 171558951
1-(2-phenoxyacetyl)-N-quinolin-8-ylpiperidine-4-carboxamide
CID 113008372
tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate
CID 176615729
cis-(2S,6R)-2,6-diphenyl-N-quinolin-8-ylcyclohexane-1-carboxamide
CID 177490344
2-N-[(2-fluorophenyl)methyl]-1-N-quinolin-8-ylcyclopropane-1,2-dicarboxamide
CID 109135997
tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate
CID 170566687
(3R,4R)-4-phenyl-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 175826709
1-(3-chloro-4-fluorophenyl)-5-oxo-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 113187858

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate (CID 177228282) is 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate is O=C(Nc1cccc2cccnc12)[C@H]1[C@@H](c2cnc(Cl)c(F)c2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is FOEJJZOVNKFQLE-JPZYQRIQSA-N. The full InChI is InChI=1S/C34H26ClFN4O3/c35-32-28(36)17-21(18-38-32)22-14-16-40(31(22)33(41)39-29-13-5-7-20-8-6-15-37-30(20)29)34(42)43-19-27-25-11-3-1-9-23(25)24-10-2-4-12-26(24)27/h1-13,15,17-18,22,27,31H,14,16,19H2,(H,39,41)/t22-,31-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 593.06 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2R,3R)-3-(6-chloro-5-fluoro-3-pyridinyl)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177228282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).