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

C27H29F3N6O3 — CID 86707410

IUPACtert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
SMILESCOc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C27H29F3N6O3/c1-26(2,3)39-25(37)31-18-12-13-35(15-18)23(27(28,29)30)17-9-11-21-33-34-24(36(21)14-17)19-10-8-16-6-5-7-20(38-4)22(16)32-19/h5-11,14,18,23H,12-13,15H2,1-4H3,(H,31,37)/t18-,23+/m0/s1
InChIKeyDHRYTVOGXFGKFJ-FDDCHVKYSA-N
MW542.56 g/mol
LogP5.16
Rot. Bonds5

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

tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 86707410) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
PubChem CID86707410
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Nametert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
SMILESCOc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C27H29F3N6O3/c1-26(2,3)39-25(37)31-18-12-13-35(15-18)23(27(28,29)30)17-9-11-21-33-34-24(36(21)14-17)19-10-8-16-6-5-7-20(38-4)22(16)32-19/h5-11,14,18,23H,12-13,15H2,1-4H3,(H,31,37)/t18-,23+/m0/s1
InChIKeyDHRYTVOGXFGKFJ-FDDCHVKYSA-N
XLogP5.16
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-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

tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)carbamate
CID 121231408
tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate
CID 127049453
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
US10172858, Table 2.63
CID 136088593
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate (CID 86707410) is tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-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-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate is COc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is DHRYTVOGXFGKFJ-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-26(2,3)39-25(37)31-18-12-13-35(15-18)23(27(28,29)30)17-9-11-21-33-34-24(36(21)14-17)19-10-8-16-6-5-7-20(38-4)22(16)32-19/h5-11,14,18,23H,12-13,15H2,1-4H3,(H,31,37)/t18-,23+/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 542.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86707410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).