4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide

C21H21FN4O2 — CID 90419633

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)N(C)C)NC3)cc12
InChIInChI=1S/C21H21FN4O2/c1-26(2)21(27)18-8-12(11-24-18)17-10-16-14(6-7-23-20(16)25-17)15-9-13(22)4-5-19(15)28-3/h4-10,18,24H,11H2,1-3H3,(H,23,25)
InChIKeyILLQYMKYOFWJCK-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.82
Rot. Bonds4

About 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide (PubChem CID 90419633) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide
PubChem CID90419633
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)N(C)C)NC3)cc12
InChIInChI=1S/C21H21FN4O2/c1-26(2)21(27)18-8-12(11-24-18)17-10-16-14(6-7-23-20(16)25-17)15-9-13(22)4-5-19(15)28-3/h4-10,18,24H,11H2,1-3H3,(H,23,25)
InChIKeyILLQYMKYOFWJCK-UHFFFAOYSA-N
XLogP2.82
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide (CID 90419633) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C(=O)N(C)C)NC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide?
The InChIKey is ILLQYMKYOFWJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-26(2)21(27)18-8-12(11-24-18)17-10-16-14(6-7-23-20(16)25-17)15-9-13(22)4-5-19(15)28-3/h4-10,18,24H,11H2,1-3H3,(H,23,25).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-2,5-dihydro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90419633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).