tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate

C26H31F3N4O3 — CID 165404870

IUPACtert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate
SMILESCC(C)(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1
InChIInChI=1S/C26H31F3N4O3/c1-24(2,3)14-19(32-23(35)36-25(4,5)6)22(34)31-16-9-7-15(8-10-16)17-11-12-30-21-18(17)13-20(33-21)26(27,28)29/h7-13,19H,14H2,1-6H3,(H,30,33)(H,31,34)(H,32,35)/t19-/m1/s1
InChIKeyMLXMAQIIHPSZPN-LJQANCHMSA-N
MW504.55 g/mol
LogP6.52
Rot. Bonds5

About tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate

tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate (PubChem CID 165404870) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate
PubChem CID165404870
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Nametert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate
SMILESCC(C)(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1
InChIInChI=1S/C26H31F3N4O3/c1-24(2,3)14-19(32-23(35)36-25(4,5)6)22(34)31-16-9-7-15(8-10-16)17-11-12-30-21-18(17)13-20(33-21)26(27,28)29/h7-13,19H,14H2,1-6H3,(H,30,33)(H,31,34)(H,32,35)/t19-/m1/s1
InChIKeyMLXMAQIIHPSZPN-LJQANCHMSA-N
XLogP6.52
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[4-(2-amino-4-pyridinyl)-3-methylanilino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 178001640
N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87524019
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235
tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 165404855
tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 59067873
tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 165404824
tert-butyl N-[[4-(7-oxo-8H-1,8-naphthyridin-4-yl)phenyl]methyl]carbamate
CID 164563752
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-(quinoxalin-6-ylamino)propan-2-yl]carbamate
CID 122647430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate (CID 165404870) is tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate is CC(C)(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1.
What is the InChIKey of tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate?
The InChIKey is MLXMAQIIHPSZPN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-24(2,3)14-19(32-23(35)36-25(4,5)6)22(34)31-16-9-7-15(8-10-16)17-11-12-30-21-18(17)13-20(33-21)26(27,28)29/h7-13,19H,14H2,1-6H3,(H,30,33)(H,31,34)(H,32,35)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate?
tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate has a molecular weight of 504.55 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4,4-dimethyl-1-oxo-1-[4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]pentan-2-yl]carbamate is sourced from PubChem (CID 165404870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).