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

C25H28FN5O2 — CID 90420174

IUPACN-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCNC4CC4)CC3)cc12
InChIInChI=1S/C25H28FN5O2/c1-33-23-5-2-17(26)14-20(23)19-6-9-28-24-21(19)15-22(30-24)16-7-12-31(13-8-16)25(32)29-11-10-27-18-3-4-18/h2,5-7,9,14-15,18,27H,3-4,8,10-13H2,1H3,(H,28,30)(H,29,32)
InChIKeyISQXMZTXMKWYBL-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.93
Rot. Bonds7

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

N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90420174) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID90420174
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC NameN-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCNC4CC4)CC3)cc12
InChIInChI=1S/C25H28FN5O2/c1-33-23-5-2-17(26)14-20(23)19-6-9-28-24-21(19)15-22(30-24)16-7-12-31(13-8-16)25(32)29-11-10-27-18-3-4-18/h2,5-7,9,14-15,18,27H,3-4,8,10-13H2,1H3,(H,28,30)(H,29,32)
InChIKeyISQXMZTXMKWYBL-UHFFFAOYSA-N
XLogP3.93
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90420174) is N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCNC4CC4)CC3)cc12.
What is the InChIKey of N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is ISQXMZTXMKWYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-33-23-5-2-17(26)14-20(23)19-6-9-28-24-21(19)15-22(30-24)16-7-12-31(13-8-16)25(32)29-11-10-27-18-3-4-18/h2,5-7,9,14-15,18,27H,3-4,8,10-13H2,1H3,(H,28,30)(H,29,32).
What are the key properties of N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 90420174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).