4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

C21H21F2N3O3 — CID 146237389

IUPAC4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESO=C(NC1CCOCC1O)c1cc(CCc2ccc(F)c(F)c2)c2cc[nH]c2n1
InChIInChI=1S/C21H21F2N3O3/c22-15-4-2-12(9-16(15)23)1-3-13-10-18(25-20-14(13)5-7-24-20)21(28)26-17-6-8-29-11-19(17)27/h2,4-5,7,9-10,17,19,27H,1,3,6,8,11H2,(H,24,25)(H,26,28)
InChIKeyMCYMDRGZMBXZMW-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.51
Rot. Bonds5

About 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 146237389) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID146237389
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESO=C(NC1CCOCC1O)c1cc(CCc2ccc(F)c(F)c2)c2cc[nH]c2n1
InChIInChI=1S/C21H21F2N3O3/c22-15-4-2-12(9-16(15)23)1-3-13-10-18(25-20-14(13)5-7-24-20)21(28)26-17-6-8-29-11-19(17)27/h2,4-5,7,9-10,17,19,27H,1,3,6,8,11H2,(H,24,25)(H,26,28)
InChIKeyMCYMDRGZMBXZMW-UHFFFAOYSA-N
XLogP2.51
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (CID 146237389) is 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is O=C(NC1CCOCC1O)c1cc(CCc2ccc(F)c(F)c2)c2cc[nH]c2n1.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is MCYMDRGZMBXZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c22-15-4-2-12(9-16(15)23)1-3-13-10-18(25-20-14(13)5-7-24-20)21(28)26-17-6-8-29-11-19(17)27/h2,4-5,7,9-10,17,19,27H,1,3,6,8,11H2,(H,24,25)(H,26,28).
What are the key properties of 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 401.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)ethyl]-N-(3-hydroxyoxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 146237389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).