N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide

C18H13BrFN5O — CID 71678288

IUPACN-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(Br)cc12)c1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C18H13BrFN5O/c19-13-5-14-16(8-22-17(14)21-7-13)24-18(26)12-6-23-25(10-12)9-11-3-1-2-4-15(11)20/h1-8,10H,9H2,(H,21,22)(H,24,26)
InChIKeyASLYMEOTMCLKLQ-UHFFFAOYSA-N
MW414.24 g/mol
LogP3.96
Rot. Bonds4

About N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide

N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide (PubChem CID 71678288) has the molecular formula C18H13BrFN5O and a molecular weight of 414.24 g/mol. Its IUPAC name is N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide
PubChem CID71678288
Molecular FormulaC18H13BrFN5O
Molecular Weight414.24 g/mol
Exact Mass413.03
IUPAC NameN-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(Br)cc12)c1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C18H13BrFN5O/c19-13-5-14-16(8-22-17(14)21-7-13)24-18(26)12-6-23-25(10-12)9-11-3-1-2-4-15(11)20/h1-8,10H,9H2,(H,21,22)(H,24,26)
InChIKeyASLYMEOTMCLKLQ-UHFFFAOYSA-N
XLogP3.96
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide (CID 71678288) is N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide is O=C(Nc1c[nH]c2ncc(Br)cc12)c1cnn(Cc2ccccc2F)c1.
What is the InChIKey of N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is ASLYMEOTMCLKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN5O/c19-13-5-14-16(8-22-17(14)21-7-13)24-18(26)12-6-23-25(10-12)9-11-3-1-2-4-15(11)20/h1-8,10H,9H2,(H,21,22)(H,24,26).
What are the key properties of N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide?
N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 414.24 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71678288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).