tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C23H28BrN7O3 — CID 67045343

IUPACtert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCc1cnc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c23)cn1
InChIInChI=1S/C23H28BrN7O3/c1-13-8-26-17(11-25-13)21(32)30-16-10-28-20-18(16)19(15(24)9-27-20)31-7-5-6-14(12-31)29-22(33)34-23(2,3)4/h8-11,14H,5-7,12H2,1-4H3,(H,27,28)(H,29,33)(H,30,32)/t14-/m1/s1
InChIKeyHLWKOIIUAGCUDV-CQSZACIVSA-N
MW530.43 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67045343) has the molecular formula C23H28BrN7O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
PubChem CID67045343
Molecular FormulaC23H28BrN7O3
Molecular Weight530.43 g/mol
Exact Mass529.14
IUPAC Nametert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCc1cnc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c23)cn1
InChIInChI=1S/C23H28BrN7O3/c1-13-8-26-17(11-25-13)21(32)30-16-10-28-20-18(16)19(15(24)9-27-20)31-7-5-6-14(12-31)29-22(33)34-23(2,3)4/h8-11,14H,5-7,12H2,1-4H3,(H,27,28)(H,29,33)(H,30,32)/t14-/m1/s1
InChIKeyHLWKOIIUAGCUDV-CQSZACIVSA-N
XLogP4.17
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[5-bromo-3-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045494
tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081713
tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080915
tert-butyl N-[(3R)-1-[5-bromo-3-[[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045242
tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983
tert-butyl N-[(3R)-1-[5-bromo-3-(3-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67081626
[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67045451
[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081421
[1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67045847
[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045557
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67045343) is tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is Cc1cnc(C(=O)Nc2c[nH]c3ncc(Br)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)c23)cn1.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is HLWKOIIUAGCUDV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H28BrN7O3/c1-13-8-26-17(11-25-13)21(32)30-16-10-28-20-18(16)19(15(24)9-27-20)31-7-5-6-14(12-31)29-22(33)34-23(2,3)4/h8-11,14H,5-7,12H2,1-4H3,(H,27,28)(H,29,33)(H,30,32)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 530.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67045343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).