tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate

C31H38F3N5O4 — CID 162748755

IUPACtert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate
SMILESCN1CCC(c2cc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5NC(=O)OC(C)(C)C)CC4)ccnc3[nH]2)CC1
InChIInChI=1S/C31H38F3N5O4/c1-30(2,3)43-29(41)37-26-17-21(42-31(32,33)34)5-6-23(26)28(40)39-15-10-19(11-16-39)22-7-12-35-27-24(22)18-25(36-27)20-8-13-38(4)14-9-20/h5-7,12,17-20H,8-11,13-16H2,1-4H3,(H,35,36)(H,37,41)
InChIKeyUCVIYVLQJOCGHO-UHFFFAOYSA-N
MW601.67 g/mol
LogP6.64
Rot. Bonds5

About tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate

tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate (PubChem CID 162748755) has the molecular formula C31H38F3N5O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate
PubChem CID162748755
Molecular FormulaC31H38F3N5O4
Molecular Weight601.67 g/mol
Exact Mass601.29
IUPAC Nametert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate
SMILESCN1CCC(c2cc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5NC(=O)OC(C)(C)C)CC4)ccnc3[nH]2)CC1
InChIInChI=1S/C31H38F3N5O4/c1-30(2,3)43-29(41)37-26-17-21(42-31(32,33)34)5-6-23(26)28(40)39-15-10-19(11-16-39)22-7-12-35-27-24(22)18-25(36-27)20-8-13-38(4)14-9-20/h5-7,12,17-20H,8-11,13-16H2,1-4H3,(H,35,36)(H,37,41)
InChIKeyUCVIYVLQJOCGHO-UHFFFAOYSA-N
XLogP6.64
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 162748913
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749131
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749175
tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
CID 132820170
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749512
(4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162748976
[4-(7-methoxyquinolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473480
1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 170734563
(2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162748949
tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 170734136
[4-[2-(2-methoxypropan-2-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734420
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 162749290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate (CID 162748755) is tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate is CN1CCC(c2cc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5NC(=O)OC(C)(C)C)CC4)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is UCVIYVLQJOCGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O4/c1-30(2,3)43-29(41)37-26-17-21(42-31(32,33)34)5-6-23(26)28(40)39-15-10-19(11-16-39)22-7-12-35-27-24(22)18-25(36-27)20-8-13-38(4)14-9-20/h5-7,12,17-20H,8-11,13-16H2,1-4H3,(H,35,36)(H,37,41).
What are the key properties of tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate?
tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 601.67 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 162748755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).