[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid

C16H20BrN5O4 — CID 67045557

IUPAC[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCO[C@@H](C)C(=O)Nc1c[nH]c2ncc(Br)c(N3CC[C@@H](NC(=O)O)C3)c12
InChIInChI=1S/C16H20BrN5O4/c1-8(26-2)15(23)21-11-6-19-14-12(11)13(10(17)5-18-14)22-4-3-9(7-22)20-16(24)25/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,18,19)(H,21,23)(H,24,25)/t8-,9+/m0/s1
InChIKeyCKPKWJOPPSVCHV-DTWKUNHWSA-N
MW426.27 g/mol
LogP2.15
Rot. Bonds5

About [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid

[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 67045557) has the molecular formula C16H20BrN5O4 and a molecular weight of 426.27 g/mol. Its IUPAC name is [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID67045557
Molecular FormulaC16H20BrN5O4
Molecular Weight426.27 g/mol
Exact Mass425.07
IUPAC Name[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
SMILESCO[C@@H](C)C(=O)Nc1c[nH]c2ncc(Br)c(N3CC[C@@H](NC(=O)O)C3)c12
InChIInChI=1S/C16H20BrN5O4/c1-8(26-2)15(23)21-11-6-19-14-12(11)13(10(17)5-18-14)22-4-3-9(7-22)20-16(24)25/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,18,19)(H,21,23)(H,24,25)/t8-,9+/m0/s1
InChIKeyCKPKWJOPPSVCHV-DTWKUNHWSA-N
XLogP2.15
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid (CID 67045557) is [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid is CO[C@@H](C)C(=O)Nc1c[nH]c2ncc(Br)c(N3CC[C@@H](NC(=O)O)C3)c12.
What is the InChIKey of [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is CKPKWJOPPSVCHV-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H20BrN5O4/c1-8(26-2)15(23)21-11-6-19-14-12(11)13(10(17)5-18-14)22-4-3-9(7-22)20-16(24)25/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,18,19)(H,21,23)(H,24,25)/t8-,9+/m0/s1.
What are the key properties of [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid?
[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 426.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67045557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).