[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

C17H24BrN5O2 — CID 67081421

IUPAC[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCC(C)CNc1c[nH]c2ncc(Br)c(N3CCCC(NC(=O)O)C3)c12
InChIInChI=1S/C17H24BrN5O2/c1-10(2)6-19-13-8-21-16-14(13)15(12(18)7-20-16)23-5-3-4-11(9-23)22-17(24)25/h7-8,10-11,19,22H,3-6,9H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyAUCSDUYZNXJYLP-UHFFFAOYSA-N
MW410.32 g/mol
LogP3.63
Rot. Bonds5

About [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 67081421) has the molecular formula C17H24BrN5O2 and a molecular weight of 410.32 g/mol. Its IUPAC name is [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID67081421
Molecular FormulaC17H24BrN5O2
Molecular Weight410.32 g/mol
Exact Mass409.11
IUPAC Name[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCC(C)CNc1c[nH]c2ncc(Br)c(N3CCCC(NC(=O)O)C3)c12
InChIInChI=1S/C17H24BrN5O2/c1-10(2)6-19-13-8-21-16-14(13)15(12(18)7-20-16)23-5-3-4-11(9-23)22-17(24)25/h7-8,10-11,19,22H,3-6,9H2,1-2H3,(H,20,21)(H,24,25)
InChIKeyAUCSDUYZNXJYLP-UHFFFAOYSA-N
XLogP3.63
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (CID 67081421) is [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is CC(C)CNc1c[nH]c2ncc(Br)c(N3CCCC(NC(=O)O)C3)c12.
What is the InChIKey of [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is AUCSDUYZNXJYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O2/c1-10(2)6-19-13-8-21-16-14(13)15(12(18)7-20-16)23-5-3-4-11(9-23)22-17(24)25/h7-8,10-11,19,22H,3-6,9H2,1-2H3,(H,20,21)(H,24,25).
What are the key properties of [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 410.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 67081421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).