[3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C29H37F2N3O3 — CID 123389864

IUPAC[3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(F)CCC1CCCC(COc2cnc(-c3c#cc(C(=O)N4CCCC4CO)cc3F)cn2)CC1
InChIInChI=1S/C29H37F2N3O3/c1-29(2,31)13-12-20-5-3-6-21(9-8-20)19-37-27-17-32-26(16-33-27)24-11-10-22(15-25(24)30)28(36)34-14-4-7-23(34)18-35/h15-17,20-21,23,35H,3-9,12-14,18-19H2,1-2H3
InChIKeyQFMTUFABCRLOCA-UHFFFAOYSA-N
MW513.63 g/mol
LogP5.58
Rot. Bonds9

About [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 123389864) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID123389864
Molecular FormulaC29H37F2N3O3
Molecular Weight513.63 g/mol
Exact Mass513.28
IUPAC Name[3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(F)CCC1CCCC(COc2cnc(-c3c#cc(C(=O)N4CCCC4CO)cc3F)cn2)CC1
InChIInChI=1S/C29H37F2N3O3/c1-29(2,31)13-12-20-5-3-6-21(9-8-20)19-37-27-17-32-26(16-33-27)24-11-10-22(15-25(24)30)28(36)34-14-4-7-23(34)18-35/h15-17,20-21,23,35H,3-9,12-14,18-19H2,1-2H3
InChIKeyQFMTUFABCRLOCA-UHFFFAOYSA-N
XLogP5.58
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 123389864) is [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CC(C)(F)CCC1CCCC(COc2cnc(-c3c#cc(C(=O)N4CCCC4CO)cc3F)cn2)CC1.
What is the InChIKey of [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QFMTUFABCRLOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-29(2,31)13-12-20-5-3-6-21(9-8-20)19-37-27-17-32-26(16-33-27)24-11-10-22(15-25(24)30)28(36)34-14-4-7-23(34)18-35/h15-17,20-21,23,35H,3-9,12-14,18-19H2,1-2H3.
What are the key properties of [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 513.63 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[5-[[4-(3-fluoro-3-methylbutyl)cycloheptyl]methoxy]pyrazin-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123389864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).