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

C27H32FN5O3 — CID 90420723

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCNCC4CCCO4)CC3)cc12
InChIInChI=1S/C27H32FN5O3/c1-35-25-5-4-19(28)15-22(25)21-6-9-30-26-23(21)16-24(32-26)18-7-12-33(13-8-18)27(34)31-11-10-29-17-20-3-2-14-36-20/h4-7,9,15-16,20,29H,2-3,8,10-14,17H2,1H3,(H,30,32)(H,31,34)
InChIKeyOVQQRKYLAFQFCC-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.94
Rot. Bonds8

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

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90420723) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID90420723
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCNCC4CCCO4)CC3)cc12
InChIInChI=1S/C27H32FN5O3/c1-35-25-5-4-19(28)15-22(25)21-6-9-30-26-23(21)16-24(32-26)18-7-12-33(13-8-18)27(34)31-11-10-29-17-20-3-2-14-36-20/h4-7,9,15-16,20,29H,2-3,8,10-14,17H2,1H3,(H,30,32)(H,31,34)
InChIKeyOVQQRKYLAFQFCC-UHFFFAOYSA-N
XLogP3.94
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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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-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90420723) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCNCC4CCCO4)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is OVQQRKYLAFQFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-35-25-5-4-19(28)15-22(25)21-6-9-30-26-23(21)16-24(32-26)18-7-12-33(13-8-18)27(34)31-11-10-29-17-20-3-2-14-36-20/h4-7,9,15-16,20,29H,2-3,8,10-14,17H2,1H3,(H,30,32)(H,31,34).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-[2-(oxolan-2-ylmethylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 90420723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).