tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C19H26FN5O3 — CID 155757107

IUPACtert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C19H26FN5O3/c1-19(2,3)28-18(27)25-8-6-14(13(20)10-25)24-15-11-5-7-22-16(11)23-9-12(15)17(26)21-4/h5,7,9,13-14H,6,8,10H2,1-4H3,(H,21,26)(H2,22,23,24)/t13-,14?/m0/s1
InChIKeyAMIBNVQPULKCJP-LSLKUGRBSA-N
MW391.45 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 155757107) has the molecular formula C19H26FN5O3 and a molecular weight of 391.45 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID155757107
Molecular FormulaC19H26FN5O3
Molecular Weight391.45 g/mol
Exact Mass391.20
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C19H26FN5O3/c1-19(2,3)28-18(27)25-8-6-14(13(20)10-25)24-15-11-5-7-22-16(11)23-9-12(15)17(26)21-4/h5,7,9,13-14H,6,8,10H2,1-4H3,(H,21,26)(H2,22,23,24)/t13-,14?/m0/s1
InChIKeyAMIBNVQPULKCJP-LSLKUGRBSA-N
XLogP2.68
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164818356
4-[(3,3-difluoropiperidin-4-yl)amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164818371
1-[4-[[(4R)-1,3-dimethylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
CID 164818381
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757112
(1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 88975203
4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291951
N-methyl-4-[[(2R,4R)-2-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167167182
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride
CID 158592418
tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 155757107) is tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is AMIBNVQPULKCJP-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H26FN5O3/c1-19(2,3)28-18(27)25-8-6-14(13(20)10-25)24-15-11-5-7-22-16(11)23-9-12(15)17(26)21-4/h5,7,9,13-14H,6,8,10H2,1-4H3,(H,21,26)(H2,22,23,24)/t13-,14?/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155757107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).