tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate

C25H32N6O3 — CID 146664660

IUPACtert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](Nc1ccc(C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)cn1)c1cnc2[nH]ccc2c1
InChIInChI=1S/C25H32N6O3/c1-16(19-12-17-8-10-26-22(17)28-14-19)29-21-7-6-18(13-27-21)23(32)31-11-9-20(15-31)30(5)24(33)34-25(2,3)4/h6-8,10,12-14,16,20H,9,11,15H2,1-5H3,(H,26,28)(H,27,29)/t16-,20-/m0/s1
InChIKeyZNTRUWQFEWWQLV-JXFKEZNVSA-N
MW464.57 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 146664660) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID146664660
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Nametert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate
SMILESC[C@H](Nc1ccc(C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)cn1)c1cnc2[nH]ccc2c1
InChIInChI=1S/C25H32N6O3/c1-16(19-12-17-8-10-26-22(17)28-14-19)29-21-7-6-18(13-27-21)23(32)31-11-9-20(15-31)30(5)24(33)34-25(2,3)4/h6-8,10,12-14,16,20H,9,11,15H2,1-5H3,(H,26,28)(H,27,29)/t16-,20-/m0/s1
InChIKeyZNTRUWQFEWWQLV-JXFKEZNVSA-N
XLogP4.21
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate (CID 146664660) is tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate is C[C@H](Nc1ccc(C(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)cn1)c1cnc2[nH]ccc2c1.
What is the InChIKey of tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ZNTRUWQFEWWQLV-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16(19-12-17-8-10-26-22(17)28-14-19)29-21-7-6-18(13-27-21)23(32)31-11-9-20(15-31)30(5)24(33)34-25(2,3)4/h6-8,10,12-14,16,20H,9,11,15H2,1-5H3,(H,26,28)(H,27,29)/t16-,20-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 464.57 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3S)-1-[6-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 146664660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).