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

C18H26BrN5O2 — CID 67081648

IUPAC[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid
SMILESCC(C)CNc1c[nH]c2ncc(Br)c(N3CCCC(N(C)C(=O)O)C3)c12
InChIInChI=1S/C18H26BrN5O2/c1-11(2)7-20-14-9-22-17-15(14)16(13(19)8-21-17)24-6-4-5-12(10-24)23(3)18(25)26/h8-9,11-12,20H,4-7,10H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyBNYDJEIXLPNSMO-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.97
Rot. Bonds5

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

[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid (PubChem CID 67081648) has the molecular formula C18H26BrN5O2 and a molecular weight of 424.34 g/mol. Its IUPAC name is [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid
PubChem CID67081648
Molecular FormulaC18H26BrN5O2
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC Name[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid
SMILESCC(C)CNc1c[nH]c2ncc(Br)c(N3CCCC(N(C)C(=O)O)C3)c12
InChIInChI=1S/C18H26BrN5O2/c1-11(2)7-20-14-9-22-17-15(14)16(13(19)8-21-17)24-6-4-5-12(10-24)23(3)18(25)26/h8-9,11-12,20H,4-7,10H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyBNYDJEIXLPNSMO-UHFFFAOYSA-N
XLogP3.97
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.97
H-Bond Donors ≤ 53
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]-methylcarbamic acid?
The IUPAC name of [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid (CID 67081648) is [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid is CC(C)CNc1c[nH]c2ncc(Br)c(N3CCCC(N(C)C(=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]-methylcarbamic acid?
The InChIKey is BNYDJEIXLPNSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5O2/c1-11(2)7-20-14-9-22-17-15(14)16(13(19)8-21-17)24-6-4-5-12(10-24)23(3)18(25)26/h8-9,11-12,20H,4-7,10H2,1-3H3,(H,21,22)(H,25,26).
What are the key properties of [1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid?
[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]-methylcarbamic acid has a molecular weight of 424.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 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]-methylcarbamic acid is sourced from PubChem (CID 67081648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).