N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C22H23BrN4O2 — CID 44634415

IUPACN-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(Br)cc1CCNC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C22H23BrN4O2/c1-29-20-5-4-17(23)13-16(20)6-10-25-22(28)27-11-7-15(8-12-27)19-14-26-21-18(19)3-2-9-24-21/h2-5,7,9,13-14H,6,8,10-12H2,1H3,(H,24,26)(H,25,28)
InChIKeyIYKQJLHJLSQQSN-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.38
Rot. Bonds5

About N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 44634415) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID44634415
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(Br)cc1CCNC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C22H23BrN4O2/c1-29-20-5-4-17(23)13-16(20)6-10-25-22(28)27-11-7-15(8-12-27)19-14-26-21-18(19)3-2-9-24-21/h2-5,7,9,13-14H,6,8,10-12H2,1H3,(H,24,26)(H,25,28)
InChIKeyIYKQJLHJLSQQSN-UHFFFAOYSA-N
XLogP4.38
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 44634415) is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is COc1ccc(Br)cc1CCNC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is IYKQJLHJLSQQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-29-20-5-4-17(23)13-16(20)6-10-25-22(28)27-11-7-15(8-12-27)19-14-26-21-18(19)3-2-9-24-21/h2-5,7,9,13-14H,6,8,10-12H2,1H3,(H,24,26)(H,25,28).
What are the key properties of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 455.36 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 44634415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).