(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol

C21H18BrFN4O2 — CID 123677677

IUPAC(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol
SMILESCOc1ccc(CNc2ccc(C(O)c3c[nH]c4ncc(Br)cc34)c(F)n2)cc1
InChIInChI=1S/C21H18BrFN4O2/c1-29-14-4-2-12(3-5-14)9-24-18-7-6-15(20(23)27-18)19(28)17-11-26-21-16(17)8-13(22)10-25-21/h2-8,10-11,19,28H,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyBTUSPRDTDWQDMI-UHFFFAOYSA-N
MW457.30 g/mol
LogP4.56
Rot. Bonds6

About (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol (PubChem CID 123677677) has the molecular formula C21H18BrFN4O2 and a molecular weight of 457.30 g/mol. Its IUPAC name is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol.

Molecular Properties

Compound Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol
PubChem CID123677677
Molecular FormulaC21H18BrFN4O2
Molecular Weight457.30 g/mol
Exact Mass456.06
IUPAC Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol
SMILESCOc1ccc(CNc2ccc(C(O)c3c[nH]c4ncc(Br)cc34)c(F)n2)cc1
InChIInChI=1S/C21H18BrFN4O2/c1-29-14-4-2-12(3-5-14)9-24-18-7-6-15(20(23)27-18)19(28)17-11-26-21-16(17)8-13(22)10-25-21/h2-8,10-11,19,28H,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyBTUSPRDTDWQDMI-UHFFFAOYSA-N
XLogP4.56
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 129172188
1-[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]ethanol
CID 142781414
(3-amino-2-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 68668956
3-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridin-7-amine
CID 164934777
6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine
CID 67207690
N-[(4-bromophenyl)methyl]-5-methoxypyridin-2-amine
CID 103802163
5-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 61311584
1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
CID 172729136
7-bromo-N-[(4-methoxyphenyl)methyl]-4-methyl-1,5-naphthyridin-2-amine
CID 166460553
1-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 172727152
5-bromo-3-butan-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 139023960
1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one
CID 151661329

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol?
The IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol (CID 123677677) is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol.
What is the SMILES notation for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol?
The canonical SMILES for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol is COc1ccc(CNc2ccc(C(O)c3c[nH]c4ncc(Br)cc34)c(F)n2)cc1.
What is the InChIKey of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol?
The InChIKey is BTUSPRDTDWQDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN4O2/c1-29-14-4-2-12(3-5-14)9-24-18-7-6-15(20(23)27-18)19(28)17-11-26-21-16(17)8-13(22)10-25-21/h2-8,10-11,19,28H,9H2,1H3,(H,24,27)(H,25,26).
What are the key properties of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol?
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol has a molecular weight of 457.30 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]methanol is sourced from PubChem (CID 123677677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).