tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate

C31H36F4N6O3 — CID 86707429

IUPACtert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)Oc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N(CCF)C(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C31H36F4N6O3/c1-19(2)43-24-8-6-7-20-9-11-23(36-26(20)24)28-38-37-25-12-10-21(17-41(25)28)27(31(33,34)35)39-15-13-22(18-39)40(16-14-32)29(42)44-30(3,4)5/h6-12,17,19,22,27H,13-16,18H2,1-5H3/t22-,27+/m0/s1
InChIKeyPRDGWCHOGCVONX-WXVAWEFUSA-N
MW616.66 g/mol
LogP6.62
Rot. Bonds8

About tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 86707429) has the molecular formula C31H36F4N6O3 and a molecular weight of 616.66 g/mol. Its IUPAC name is tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
PubChem CID86707429
Molecular FormulaC31H36F4N6O3
Molecular Weight616.66 g/mol
Exact Mass616.28
IUPAC Nametert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)Oc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N(CCF)C(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C31H36F4N6O3/c1-19(2)43-24-8-6-7-20-9-11-23(36-26(20)24)28-38-37-25-12-10-21(17-41(25)28)27(31(33,34)35)39-15-13-22(18-39)40(16-14-32)29(42)44-30(3,4)5/h6-12,17,19,22,27H,13-16,18H2,1-5H3/t22-,27+/m0/s1
InChIKeyPRDGWCHOGCVONX-WXVAWEFUSA-N
XLogP6.62
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

6-[(1S)-1-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 118732961
6-[(1S)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 44181148
6-(difluoro(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)-3-methoxyquinoline
CID 44181149
7-Methoxy-2-methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)pyrazolo[1,5-c]quinazoline
CID 53325521
7-[4-(2,6-Dimethylpyridin-3-yl)oxy-3-fluorophenyl]-3-(ethoxymethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66787433
8-[(4-Fluoropiperidin-4-yl)methoxy]-2-(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 46174506
3-[2-(6-Cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxy-2,2-dimethylpropan-1-amine
CID 46174557
2,2-Dimethyl-3-[2-(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypropan-1-amine
CID 46174558
8-[(4-Methoxypiperidin-4-yl)methoxy]-2-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 46174618
8-(5-Fluoroazepan-4-yl)oxy-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 58303650
4-[2-([1,2,4]Triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxycyclohexan-1-amine
CID 58303651
3,3-Dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxybutan-1-amine
CID 58303677

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate (CID 86707429) is tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate is CC(C)Oc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N(CCF)C(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PRDGWCHOGCVONX-WXVAWEFUSA-N. The full InChI is InChI=1S/C31H36F4N6O3/c1-19(2)43-24-8-6-7-20-9-11-23(36-26(20)24)28-38-37-25-12-10-21(17-41(25)28)27(31(33,34)35)39-15-13-22(18-39)40(16-14-32)29(42)44-30(3,4)5/h6-12,17,19,22,27H,13-16,18H2,1-5H3/t22-,27+/m0/s1.
What are the key properties of tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 616.66 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoroethyl)-N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86707429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).